Details of the Drug

General Information of Drug (ID: DM21K0E)

Drug Name

ISOTETRANDRINE

Synonyms

O-Methylberbamine; O,O'-Dimethylobamegine; Isosinomenine A; NSC 97338; O,O'-Dimethylstepholine; Isosinomenin A; CHEBI:80898; 1-ISOTETRANDRINE; 6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman; Hanfangchin A; CCRIS 6540; 6,6& ,7,12-Tetramethoxy-2,2& C38H42N2O6; (+)-Isotetrandrine; tetramethoxy(dimethyl)[ ]; Phaeanthin; O,O-Dimethylobamegine; O,O-Dimethylstepholine; AC1L1KBN; AC1Q58ES; (1.beta.)-6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman; SCHEMBL209832; CHEMBL367260; WVTKBKWTSCPRNU-UHFFFAOYSA-N

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

622.7

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C38H42N2O6
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
Canonical SMILES: CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
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
InChIKey: WVTKBKWTSCPRNU-XZWHSSHBSA-N