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Hydroberberubin

AlkaPlorer ID: AK013541

Synonym: 'Tetrahydrothalifendine', 'MLS000737546', 'Hydroberberubin', 'MLSMR', '(+/-)-Tetrahydrothalifendine', 'SMR000528559'

IUPAC Name: (1S)-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-ol

Structure

SMILES: COC1=C(O)C=CC2=C1CN1CCC3=CC4=C(C=C3[C@@H]1C2)OCO4

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InChI: InChI=1S/C19H19NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1

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InChIKey: TUTLRKKYUXPDGN-HNNXBMFYSA-N

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Reference

Thalictrum alkaloids—VII

PubChem CID: 3246443

LOTUS: LTS0038520

SuperNatural Ⅲ: SN0360563-01

Source

Species Genus Family Order Class Phylum Kingdom Domain
Thalictrum fendleri Thalictrum Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 325.36400000000003

TPSA？: 51.16000000000001

MolLogP？: 2.785000000000001

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Arachidonate 15-lipoxygenase Potency 1995.3 nM None
Homo sapiens Cytochrome P450 1A2 AC50 501.19 nM None
Homo sapiens Cytochrome P450 2C19 AC50 3981.07 nM None
Homo sapiens Cytochrome P450 2C19 Potency 3981.1 nM None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 158.49 nM None
Homo sapiens Cytochrome P450 2D6 Potency 158.5 nM None
Homo sapiens Cytochrome P450 3A4 AC50 5011.87 nM None
Homo sapiens Cytochrome P450 3A4 Potency 5011.9 nM None
Homo sapiens Dopamine D1 receptor EC50 15970.0 nM 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D1 receptor Emax 35.6 % 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D1 receptor IC50 17370.0 nM 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D1 receptor Imax 78.2 % 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D1 receptor Inhibition 99.7 % 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D1 receptor Ki 6.3 nM 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D1 receptor Ki 6.5 nM 10.1016/j.bmcl.2017.01.090
Homo sapiens Dopamine D2 receptor IC50 1000.0 nM 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D2 receptor Imax 58.9 % 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D2 receptor Inhibition 92.8 % 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D2 receptor Ki 49.2 nM 10.1016/j.bmcl.2017.01.090
Homo sapiens Dopamine D2 receptor Ki 145.0 nM 10.1016/j.bmc.2012.12.016
Homo sapiens Dopamine D3 receptor Ki 82.4 nM 10.1016/j.bmcl.2017.01.090
Homo sapiens Dopamine D4 receptor Ki 1978.0 nM 10.1016/j.bmcl.2017.01.090
Homo sapiens Dopamine D5 receptor Ki 15.1 nM 10.1016/j.bmcl.2017.01.090
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 3162.3 nM None
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 3162.3 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor EC50 13500.0 nM 10.1016/j.bmc.2012.12.016
Homo sapiens Serotonin 1a (5-HT1a) receptor Emax 80.7 % 10.1016/j.bmc.2012.12.016
Homo sapiens Serotonin 1a (5-HT1a) receptor Inhibition 95.7 % 10.1016/j.bmc.2012.12.016
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 908.0 nM 10.1016/j.bmc.2012.12.016
Homo sapiens Serotonin 2a (5-HT2a) receptor Inhibition 73.6 % 10.1016/j.bmc.2012.12.016
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None 10.1016/j.bmc.2012.12.016
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmc.2012.12.016
Rattus norvegicus Rattus norvegicus Inhibition nan % 10.1016/j.bmc.2012.12.016

Metabolism Information