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ergocornine

AlkaPlorer ID: AK028089

Synonym: '', 'MLS000069342', 'Ergocornine', 'Ergocorninine', 'MLS001076288', 'SMR000058938', "12'-hydroxy-2',5'alpha-bis(1-methylethyl)ergotaman-3',6',18-trione"

IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Structure

SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3C=C4C5=C6C(=CNC6=CC=C5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12

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InChI: InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1

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InChIKey: UJYGDMFEEDNVBF-OGGGUQDZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Festuca rubra Festuca Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 561.6830000000002

TPSA？: 121.7

MolLogP？: 2.8805000000000014

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 56234.1 nM None
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Cavia porcellus Leukotriene C4 synthase IC50 nan None None
Cavia porcellus Leukotriene C4 synthase Ki nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor IC50 nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki nan None None
Equus caballus Ferritin light chain Potency 31622.8 nM None
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 1990.5 nM None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 31622.8 nM None
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 25118.9 nM None
Homo sapiens Alpha-1d adrenergic receptor IC50 18.0 nM None
Homo sapiens Alpha-1d adrenergic receptor Ki 8.747 nM None
Homo sapiens Alpha-2a adrenergic receptor IC50 6.296 nM None
Homo sapiens Alpha-2a adrenergic receptor Ki 2.361 nM None
Homo sapiens Alpha-2b adrenergic receptor IC50 3.058 nM None
Homo sapiens Alpha-2b adrenergic receptor Ki 1.396 nM None
Homo sapiens Alpha-2c adrenergic receptor IC50 17.0 nM None
Homo sapiens Alpha-2c adrenergic receptor Ki 2.409 nM None
Homo sapiens Alpha-galactosidase A Potency 39810.7 nM None
Homo sapiens Angiotensin II type 2 (AT-2) receptor IC50 nan None None
Homo sapiens Angiotensin II type 2 (AT-2) receptor Ki nan None None
Homo sapiens Beta-1 adrenergic receptor IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 44668.4 nM None
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Cannabinoid CB1 receptor IC50 nan None None
Homo sapiens Cannabinoid CB1 receptor Ki nan None None
Homo sapiens Carbonic anhydrase II IC50 nan None None
Homo sapiens Carbonic anhydrase II Ki nan None None
Homo sapiens Caspase-1 IC50 nan None None
Homo sapiens Caspase-1 Ki nan None None
Homo sapiens Cathepsin G IC50 nan None None
Homo sapiens Cathepsin G Ki nan None None
Homo sapiens C-C chemokine receptor type 2 IC50 nan None None
Homo sapiens C-C chemokine receptor type 2 Ki nan None None
Homo sapiens C-C chemokine receptor type 4 IC50 nan None None
Homo sapiens C-C chemokine receptor type 4 Ki nan None None
Homo sapiens C-C chemokine receptor type 5 IC50 nan None None
Homo sapiens C-C chemokine receptor type 5 Ki nan None None
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 IC50 nan None None
Homo sapiens Cyclooxygenase-2 Ki nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 IC50 nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 Ki nan None None
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Ki nan None None
Homo sapiens Cytochrome P450 2A6 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 3A4 IC50 500.0 nM None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 2511.9 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3F Potency 15848.9 nM None
Homo sapiens DNA polymerase iota Potency 22387.2 nM None
Homo sapiens Dopamine D1 receptor IC50 294.0 nM None
Homo sapiens Dopamine D1 receptor Ki 147.0 nM None
Homo sapiens Dopamine D2 receptor IC50 5.032 nM None
Homo sapiens Dopamine D2 receptor Ki 1.677 nM None
Homo sapiens Dopamine D3 receptor IC50 2.86 nM None
Homo sapiens Dopamine D3 receptor Ki 0.971 nM None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Epidermal growth factor receptor erbB1 IC50 nan None None
Homo sapiens Epidermal growth factor receptor erbB1 Ki nan None None
Homo sapiens Estrogen receptor alpha IC50 nan None None
Homo sapiens Estrogen receptor alpha Ki nan None None
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Geminin Potency 4610.9 nM None
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 31622.8 nM None
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 10000.0 nM None
Homo sapiens Histone-lysine N-methyltransferase MLL Potency 35481.3 nM None
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 398.1 nM None
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 100000.0 nM None
Homo sapiens Interleukin-8 receptor A IC50 nan None None
Homo sapiens Interleukin-8 receptor A Ki nan None None
Homo sapiens Interleukin-8 receptor B IC50 nan None None
Homo sapiens Interleukin-8 receptor B Ki nan None None
Homo sapiens Kappa opioid receptor IC50 nan None None
Homo sapiens Kappa opioid receptor Ki nan None None
Homo sapiens Leukocyte common antigen IC50 nan None None
Homo sapiens Leukocyte common antigen Ki nan None None
Homo sapiens Leukocyte elastase IC50 nan None None
Homo sapiens Leukocyte elastase Ki nan None None
Homo sapiens Lysine-specific demethylase 4D-like Potency 15848.9 nM None
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase ERK2 Potency 39810.7 nM None
Homo sapiens MAP kinase p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 707.9 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 25118.9 nM None
Homo sapiens Microtubule-associated protein tau Potency 3162.3 nM None
Homo sapiens Microtubule-associated protein tau Potency 3548.1 nM None
Homo sapiens Microtubule-associated protein tau Potency 22387.2 nM None
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Muscleblind-like protein 1 Potency 15848.9 nM None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuropeptide S receptor Potency 10.0 nM None
Homo sapiens Neuropeptide S receptor Potency 1000.0 nM None
Homo sapiens Neuropeptide S receptor Potency 3981.1 nM None
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 14581.0 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 35481.3 nM None
Homo sapiens P-glycoprotein 1 Ki 24500.0 nM 10.1124/mol.61.5.964
Homo sapiens P-glycoprotein 1 Ki 105200.0 nM 10.1124/mol.61.5.964
Homo sapiens Phosphodiesterase 5A IC50 nan None None
Homo sapiens Phosphodiesterase 5A Ki nan None None
Homo sapiens Platelet activating factor receptor IC50 nan None None
Homo sapiens Platelet activating factor receptor Ki nan None None
Homo sapiens Prelamin-A/C Potency 5623.4 nM None
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 100000.0 nM None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 6870.9 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 7943.3 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 12589.3 nM None
Homo sapiens Serine/threonine-protein kinase PLK1 Potency 26679.5 nM None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 28.0 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 7.995 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 11.0 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 6.855 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 104.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 55.0 nM None
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 15.0 nM None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 7.093 nM None
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Survival motor neuron protein Potency 1995.3 nM None
Homo sapiens Thromboxane-A synthase IC50 1993.0 nM None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Tyrosine-protein kinase FYN IC50 nan None None
Homo sapiens Tyrosine-protein kinase FYN Ki nan None None
Homo sapiens Tyrosine-protein kinase LCK IC50 nan None None
Homo sapiens Tyrosine-protein kinase LCK Ki nan None None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 5804.8 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 22387.2 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 2 Potency 11220.2 nM None
Homo sapiens Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Human immunodeficiency virus 1 Aberrant vpr protein Potency 4466.8 nM None
Influenza A virus Nonstructural protein 1 Potency 11220.2 nM None
Mus musculus Bcl-2-related protein A1 IC50 100000.0 nM None
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus P-glycoprotein 1 Ki 19100.0 nM 10.1124/jpet.102.037549
Mus musculus P-glycoprotein 3 Ki 271500.0 nM 10.1124/jpet.102.037549
Oryctolagus cuniculus Angiotensin-converting enzyme IC50 nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme Ki nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase IC50 nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Ki nan None None
Plasmodium falciparum Plasmodium falciparum Potency 5858.4 nM None
Plasmodium falciparum Plasmodium falciparum Potency 7375.3 nM None
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 11.0 nM None
Rattus norvegicus Alpha-1a adrenergic receptor Ki 4.472 nM None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 5.19 nM None
Rattus norvegicus Alpha-1b adrenergic receptor Ki 2.873 nM None
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Rattus norvegicus Inhibition 60.0 % 10.1021/jm00218a025
Rattus norvegicus Rattus norvegicus Inhibition 60.0 % 10.1021/jm00223a016
Rattus norvegicus Rattus norvegicus Inhibition 88.0 % 10.1021/jm00187a008
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 3.107 nM None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 1.775 nM None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 30.0 nM None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki 19.0 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 15848.9 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 89125.1 nM None
Schistosoma mansoni Thioredoxin glutathione reductase Potency 7943.3 nM None
Trypanosoma cruzi Trypanosoma cruzi EC50 18000.0 nM 10.1128/aac.01777-09
None ADMET EC50 43000.0 nM 10.1128/aac.01777-09
None Unchecked IC50 4.487 nM None
None Unchecked IC50 nan None None
None Unchecked Ki 2.991 nM None
None Unchecked Ki nan None None
None Unchecked Potency 5623.4 nM None
None Unchecked Potency 5804.8 nM None
None Unchecked Potency 20596.2 nM None
None Unchecked Potency 39810.7 nM None
None Unchecked Ratio EC50 2.4 None 10.1128/aac.01777-09

Metabolism Information