Details of the Drug

General Information of Drug (ID: DMGFY4X)

Drug Name

BUDDLEDIN A

Synonyms

BUDDLEDIN A; CHEBI:3206; CHEMBL485981; AC1NQYK4; 62346-20-7; CHEBI:542717; BDBM50241571; C09623; [(1S,5E,8R,9R)-6,10,10-trimethyl-2-methylidene-7-oxo-8-bicyclo[7.2.0]undec-5-enyl] acetate; [(1S,5E,8R,9R)-6,10,10-trimethyl-2-methylene-7-oxo-8-bicyclo[7.2.0]undec-5-enyl] acetate; (1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxobicyclo[7.2.0]undec-4-en-2-yl acetate

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): 0

Molecular Weight (mw)

276.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H24O3
IUPAC Name: [(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
Canonical SMILES: C/C/1=C\\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C
InChI: InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1
InChIKey: SXWKLEULMBLXJM-PCRFWOPQSA-N