Details of the Drug

General Information of Drug (ID: DM7K2DN)

Drug Name

8alpha,19-dihydroxylabd-13 E-en-15-oic acid

Synonyms

CHEBI:65789; (2E)-5-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyldecahydronaphthalen-1-yl]-3-methylpent-2-enoic acid; CHEMBL507405; 8alpha-19-dihydroxylabd-13E-ene-15-oic acid; 8alpha,19-dihydroxylabd-13E-ene-15-oic acid; (13E)-8,18-Dihydroxylabda-13-ene-15-oic acid

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

338.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H34O4
IUPAC Name: (E)-5-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
Canonical SMILES: C/C(=C\\C(=O)O)/CC[C@@H]1[C@]2(CCC[C@@]([C@@H]2CC[C@@]1(C)O)(C)CO)C
InChI: InChI=1S/C20H34O4/c1-14(12-17(22)23)6-7-16-19(3)10-5-9-18(2,13-21)15(19)8-11-20(16,4)24/h12,15-16,21,24H,5-11,13H2,1-4H3,(H,22,23)/b14-12+/t15-,16+,18-,19-,20+/m0/s1
InChIKey: IYSBWLRXTOIYFZ-KBLZDMJYSA-N