Details of the Drug

General Information of Drug (ID: DMU7BJA)

Drug Name

(+)-(5S,8S,10S)-20-methoxypuupehenol

Synonyms

CHEMBL459185; (+)-(5S,8S,10S)-20-methoxypuupehenol; BDBM50242017; (+)-(5S,8S,9R,10S)-15,20-Dimethoxypuupehenol

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): 1

Molecular Weight (mw)

374.5

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C23H34O4
IUPAC Name: (4aS,6aS,12S,12aS,12bS)-10,12-dimethoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-9-ol
Canonical SMILES: C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2[C@@H](C4=CC(=C(C=C4O3)O)OC)OC)C)(C)C
InChI: InChI=1S/C23H34O4/c1-21(2)9-7-10-22(3)18(21)8-11-23(4)20(22)19(26-6)14-12-17(25-5)15(24)13-16(14)27-23/h12-13,18-20,24H,7-11H2,1-6H3/t18-,19+,20+,22-,23-/m0/s1
InChIKey: JAGJWSBNJZPDNL-FCSJJDFTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 12-lipoxygenase (12-LOX)	TT12ABZ	LOX12_HUMAN	Inhibitor	[1]
Arachidonate 15-lipoxygenase (15-LOX)	TTN9T81	LOX15_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Exploring sponge-derived terpenoids for their potency and selectivity against 12-human, 15-human, and 15-soybean lipoxygenases. J Nat Prod. 2003 Feb;66(2):230-5.