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Calcimycin

AlkaPlorer ID: AK013242

Synonym: None

IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid

Structure

SMILES: CNC1=C(C(=O)O)C2=C(C=C1)OC(C[C@H]1O[C@@]3(CC[C@H]1C)O[C@H]([C@H](C)C(=O)C1=CC=CN1)[C@H](C)C[C@H]3C)=N2

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InChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1

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InChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Glehnia littoralis Glehnia Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 523.6300000000002

TPSA？: 126.68

MolLogP？: 5.529800000000005

Number of H-Donors: 3

Number of H-Acceptors: 7

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Electrophorus electricus Acetylcholinesterase Inhibition -15.43 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition -3.34 % 10.1016/j.bmc.2012.09.040
Equus caballus Ferritin light chain Potency 35481.3 nM None
Escherichia coli Beta-galactosidase EC50 40000.0 nM None
Escherichia coli K-12 Endonuclease 4 Potency 3981.1 nM None
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 17740.7 nM None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 28183.8 nM None
Homo sapiens 78 kDa glucose-regulated protein Potency 464.5 nM None
Homo sapiens 78 kDa glucose-regulated protein Potency 2930.9 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 19952.6 nM None
Homo sapiens Alpha-synuclein Potency 6513.1 nM None
Homo sapiens Amyloid-beta A4 protein Potency 1458.1 nM None
Homo sapiens Ataxin-2 Potency 3162.3 nM None
Homo sapiens Ataxin-2 Potency 3548.1 nM None
Homo sapiens Ataxin-2 Potency 7079.5 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 5802.4 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 12990.0 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 29081.0 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 35481.3 nM None
Homo sapiens Beta-glucocerebrosidase Potency 35481.3 nM None
Homo sapiens Bloom syndrome protein Potency 15848.9 nM None
Homo sapiens Calcium-activated potassium channel subunit alpha-1 Activity 416.0 % 10.1016/j.bmc.2013.05.003
Homo sapiens Cerebroside-sulfatase Potency 8492.1 nM None
Homo sapiens Chromobox protein homolog 1 Potency 6.0 nM None
Homo sapiens DNA polymerase iota Potency 50118.7 nM None
Homo sapiens Dopamine D1 receptor Potency 354.8 nM None
Homo sapiens Dopamine D1 receptor Potency 398.1 nM None
Homo sapiens Flap endonuclease 1 Potency 2993.5 nM None
Homo sapiens Geminin Potency 1584.9 nM None
Homo sapiens Geminin Potency 4610.9 nM None
Homo sapiens Geminin Potency 8912.5 nM None
Homo sapiens Geminin Potency 29092.9 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 2238.7 nM None
Homo sapiens Glutaminase kidney isoform, mitochondrial Potency 15848.9 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 7943.3 nM None
Homo sapiens Heat shock protein HSP 90-alpha AC50 1074.0 nM None
Homo sapiens HEK293 Potency 231.0 nM None
Homo sapiens HEK293 Potency 7079.5 nM None
Homo sapiens HeLa Activity nan None 10.1021/acs.jnatprod.6b00996
Homo sapiens HepG2 Potency 7079.5 nM None
Homo sapiens HERG Potency 3162.3 nM None
Homo sapiens Histone acetyltransferase GCN5 Potency 19952.6 nM None
Homo sapiens Huntingtin Potency 891.3 nM None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 1458.1 nM None
Homo sapiens Lysine-specific demethylase 4A Potency 12589.3 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 11220.2 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 12589.3 nM None
Homo sapiens Lysosomal alpha-glucosidase Potency 35481.3 nM None
Homo sapiens MAP kinase ERK2 Potency 14125.4 nM None
Homo sapiens MAP kinase ERK2 Potency 39810.7 nM None
Homo sapiens microRNA 21 Potency 7362.1 nM None
Homo sapiens Microtubule-associated protein tau Potency 15848.9 nM None
Homo sapiens Microtubule-associated protein tau Potency 22387.2 nM None
Homo sapiens Microtubule-associated protein tau Potency 31622.8 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 1032.3 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 2059.6 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 5011.9 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 6513.1 nM None
Homo sapiens Neuropeptide S receptor Potency 15.8 nM None
Homo sapiens Neuropeptide S receptor Potency 501.2 nM None
Homo sapiens Neuropeptide S receptor Potency 1258.9 nM None
Homo sapiens Neuropeptide S receptor Potency 7943.3 nM None
Homo sapiens Neuropeptide S receptor Potency 10000.0 nM None
Homo sapiens Niemann-Pick C1 protein Potency 1122.0 nM None
Homo sapiens Niemann-Pick C1 protein Potency 290928.6 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 1158.2 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 4109.5 nM None
Homo sapiens Parathyroid hormone receptor Potency 28183.8 nM None
Homo sapiens Peripheral myelin protein 22 Potency 6012.0 nM None
Homo sapiens Prelamin-A/C Potency 2818.4 nM None
Homo sapiens Prelamin-A/C Potency 3162.3 nM None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 14125.4 nM None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 79432.8 nM None
Homo sapiens Ras-related protein Rab-9A Potency 3981.1 nM None
Homo sapiens Ras-related protein Rab-9A Potency 58047.9 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 26679.5 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 100000.0 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 39810.7 nM None
Homo sapiens Serine-protein kinase ATM Potency 39810.7 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 1468.9 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 2328.1 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 2612.2 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 14689.2 nM None
Homo sapiens Serine/threonine-protein kinase PLK1 Potency 18887.6 nM None
Homo sapiens SH-SY5Y Potency 3162.3 nM None
Homo sapiens Sphingomyelin phosphodiesterase Potency 25118.9 nM None
Homo sapiens Survival motor neuron protein Potency 8912.5 nM None
Homo sapiens TAR DNA-binding protein 43 Potency 10000.0 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 3013.1 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 7568.6 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 19011.5 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 23934.1 nM None
Homo sapiens Type-1 angiotensin II receptor IC50 40000.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 25.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 183.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 6309.6 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 46945.0 nM None
Homo sapiens Vitamin D receptor Potency 44668.4 nM None
Homo sapiens X-box-binding protein 1 IC50 1410.0 nM None
Human immunodeficiency virus 1 Aberrant vpr protein Potency 12589.3 nM None
Influenza A virus Nonstructural protein 1 Potency 8912.5 nM None
Influenza A virus Nonstructural protein 1 Potency 19952.6 nM None
Mus musculus DNA damage-inducible transcript 3 protein IC50 160.0 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 1258.9 nM None
Mycolicibacterium smegmatis Mycolicibacterium smegmatis IC50 1040.0 nM 10.1128/aac.00803-09
Mycolicibacterium smegmatis Mycolicibacterium smegmatis IC50 3430.0 nM 10.1128/aac.00803-09
Mycolicibacterium smegmatis Mycolicibacterium smegmatis IC50 5210.0 nM 10.1128/aac.00803-09
Mycolicibacterium smegmatis Mycolicibacterium smegmatis MIC 3125.0 nM 10.1128/aac.00803-09
Mycolicibacterium smegmatis Mycolicibacterium smegmatis MIC 12500.0 nM 10.1128/aac.00803-09
Plasmodium falciparum Plasmodium falciparum AbsAC35 0.833 uM None
Plasmodium falciparum Plasmodium falciparum AbsAC35 1.01 uM None
Plasmodium falciparum Plasmodium falciparum IC50 1.0 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 1.05 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 1.32 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 1.41 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 1000.0 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 1258.93 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum Potency 104.2 nM None
Plasmodium falciparum Plasmodium falciparum Potency 414.7 nM None
Plasmodium falciparum Plasmodium falciparum Potency 928.5 nM None
Plasmodium falciparum Plasmodium falciparum Potency 2332.3 nM None
Plasmodium falciparum 3D7 HSP40, subfamily A, putative AbsAC1000_uM 0.662 uM None
Plasmodium falciparum 3D7 HSP90 AC50 813.0 nM None
Rattus norvegicus INS1 AC50 2078.0 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 1000.0 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 21192.3 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 22387.2 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 25118.9 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 37685.8 nM None
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 18356.4 nM None
Spodoptera exigua Ryanodien receptor Activity 157.9 % 10.1584/jpestics.G08-29
Spodoptera exigua Ryanodien receptor Activity 357.5 % 10.1584/jpestics.G08-29
Streptococcus Streptococcus EC50 128.0 nM None
Streptococcus pyogenes serotype M1 Streptokinase A EC50 60.0 nM None
Streptococcus sp. 'group A' Streptococcus sp. 'group A' EC50 60.0 nM None
Trypanosoma brucei 6-phospho-1-fructokinase Potency 23.9 nM None
Trypanosoma cruzi Cruzipain Potency 39810.7 nM None
None NON-PROTEIN TARGET Potency 1000.0 nM None
None NON-PROTEIN TARGET Potency 1122.0 nM None
None NON-PROTEIN TARGET Potency 1258.9 nM None
None NON-PROTEIN TARGET Potency 1412.5 nM None
None Unchecked AbsAC35_uM 11.07 uM None
None Unchecked CC50 319.0 nM None
None Unchecked EC50 172.0 nM None
None Unchecked EC50 267.0 nM None
None Unchecked EC50 293.0 nM None
None Unchecked IC50 1100.0 nM None
None Unchecked IC50 2820.0 nM None
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Potency 259.3 nM None
None Unchecked Potency 707.9 nM None
None Unchecked Potency 1122.0 nM None
None Unchecked Potency 1258.9 nM None
None Unchecked Potency 1458.1 nM None
None Unchecked Potency 2059.6 nM None
None Unchecked Potency 2238.7 nM None
None Unchecked Potency 2348.5 nM None
None Unchecked Potency 2511.9 nM None
None Unchecked Potency 2818.4 nM None
None Unchecked Potency 2908.1 nM None
None Unchecked Potency 3548.1 nM None
None Unchecked Potency 3662.6 nM None
None Unchecked Potency 3981.1 nM None
None Unchecked Potency 4466.8 nM None
None Unchecked Potency 5011.9 nM None
None Unchecked Potency 7079.5 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 27282.4 nM None
None Unchecked Potency 29092.9 nM None

Metabolism Information