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(+)-Tetrandrine

AlkaPlorer ID: AK002057

Synonym: 'Tetrandrine', 'O,O-Dimethylkrukovine', 'Fanchinine', 'Sinomenine A', 'Phaeanthine', 'Hanfangchin A', 'TETRANDRINE\n518-34-3', '(+)-Tetrandrine'

IUPAC Name: (1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

Structure

SMILES: COC1=CC=C2C=C1OC1=CC=C(C=C1)C[C@H]1C3=C(C=C(OC)C(=C3)OC3=C4C(=CC(OC)=C3OC)CCN(C)[C@@H]4C2)CCN1C

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InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1

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InChIKey: WVTKBKWTSCPRNU-XZWHSSHBSA-N

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Properties Information

Molecule Weight: 622.7620000000001

TPSA？: 61.860000000000014

MolLogP？: 7.162400000000009

Number of H-Donors: 0

Number of H-Acceptors: 8

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 12589.3 nM None
Bacillus anthracis Anthrax lethal factor Potency 31622.8 nM None
Homo sapiens A-431 ED50 8.4 ug ml-1 10.1021/np50091a005
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 10000.0 nM None
Homo sapiens Ataxin-2 Potency 8912.5 nM None
Homo sapiens Ataxin-2 Potency 39810.7 nM None
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 89125.1 nM None
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens DNA polymerase iota Potency 89125.1 nM None
Homo sapiens Geminin Potency 3662.6 nM None
Homo sapiens Geminin Potency 18356.4 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 10000.0 nM None
Homo sapiens HT-1080 ED50 11.0 ug ml-1 10.1021/np50091a005
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 50118.7 nM None
Homo sapiens KB ED50 6.6 ug ml-1 10.1021/np50091a005
Homo sapiens KB ED50 10.0 ug ml-1 10.1021/np50022a010
Homo sapiens KB ED50 10600.0 nM 10.1021/np980144f
Homo sapiens LNCaP ED50 9.4 ug ml-1 10.1021/np50091a005
Homo sapiens Lysine-specific demethylase 4A Potency 79432.8 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 56234.1 nM None
Homo sapiens P-glycoprotein 1 Inhibition nan % 10.1016/j.bmc.2020.115553
Homo sapiens SK-MEL-2 ED50 19.5 ug ml-1 10.1021/np50091a005
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 23109.3 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 44668.4 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 2 Potency 10000.0 nM None
Homo sapiens ZR-75-1 ED50 5.0 ug ml-1 10.1021/np50091a005
Mus musculus P388 ED50 5.6 ug ml-1 10.1021/np50091a005
Plasmodium falciparum Plasmodium falciparum ED50 54.6 ng/ml 10.1021/np50091a005
Plasmodium falciparum Plasmodium falciparum ED50 165.1 ng/ml 10.1021/np50091a005
Plasmodium falciparum Plasmodium falciparum IC50 88.0 nM 10.1021/np980144f
Plasmodium falciparum Plasmodium falciparum IC50 260.0 nM 10.1021/np980144f
Plasmodium falciparum Plasmodium falciparum Potency 1471.6 nM None
Plasmodium falciparum Plasmodium falciparum Potency 2332.3 nM None
Schistosoma mansoni Thioredoxin glutathione reductase Potency 35481.3 nM None
None ADMET ED50 1.5 ug ml-1 10.1021/np50091a005
None ADMET ED50 5.4 ug ml-1 10.1021/np50091a005
None ADMET ED50 10.0 ug ml-1 10.1021/np50091a005
None ADMET ED50 10.5 ug ml-1 10.1021/np50091a005
None Unchecked Potency 2238.7 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 14581.0 nM None
None Unchecked Potency 15848.9 nM None
None Unchecked Ratio ED50 9.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 28.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 30.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 33.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 34.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 40.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 51.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 57.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 61.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 64.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 67.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 92.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 99.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 103.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 118.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 121.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 154.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 172.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 183.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 192.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 202.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 357.0 None 10.1021/np50091a005
None Unchecked Selectivity Index 40.0 None 10.1021/np980144f
None Unchecked Selectivity Index 120.0 None 10.1021/np980144f

Metabolism Information