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]
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
PubChem CID
44584373
TTD ID
D02LUF
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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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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.