Details of the Drug

General Information of Drug (ID: DMLDQWT)

Drug Name

(+)-(5S,8S,10S)-20-methoxy-9,15-ene-puupehenol

Synonyms

CHEMBL456949; (+)-(5S,8S,10S)-20-methoxy-9,15-ene-puupehenol

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)

328.4

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H28O3
IUPAC Name: (4aS,6aS,12bS)-10-methoxy-4,4,12b-trimethyl-2,3,4a,5,6,6a-hexahydro-1H-benzo[a]xanthen-9-ol
Canonical SMILES: C[C@]12CCCC([C@@H]1CC[C@H]3C2=CC4=CC(=C(C=C4O3)O)OC)(C)C
InChI: InChI=1S/C21H28O3/c1-20(2)8-5-9-21(3)14-10-13-11-18(23-4)15(22)12-17(13)24-16(14)6-7-19(20)21/h10-12,16,19,22H,5-9H2,1-4H3/t16-,19-,21+/m0/s1
InChIKey: VKVKDSPLZVAEMG-NBHGPNQESA-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.