Details of the Drug

General Information of Drug (ID: DMI49D0)

Drug Name

16-alphaH,17-isovaleryloxy-ent-kauran-19-oic acid

Synonyms

16-alphaH,17-isovaleryloxy-ent-kauran-19-oic acid; CHEMBL379581; CHEMBL2373418

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): 1

Molecular Weight (mw)

404.6

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C25H40O4
IUPAC Name: (1S,5R,9S,13R,14S)-5,9-dimethyl-14-(3-methylbutanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Canonical SMILES: CC(C)CC(=O)OC[C@H]1C[C@@]23CCC4[C@](C2CC[C@@H]1C3)(CCC[C@@]4(C)C(=O)O)C
InChI: InChI=1S/C25H40O4/c1-16(2)12-21(26)29-15-18-14-25-11-8-19-23(3,20(25)7-6-17(18)13-25)9-5-10-24(19,4)22(27)28/h16-20H,5-15H2,1-4H3,(H,27,28)/t17-,18-,19?,20?,23-,24-,25+/m1/s1
InChIKey: ZOILZTWSQHWPGH-SLLFEXPVSA-N