Details of the Drug

General Information of Drug (ID: DM8B0VZ)

Drug Name

CHLOROPUUPEHENONE

Synonyms

Chloropuupehenone; (+)-Chloropuupehenone

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)

362.9

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H27ClO3
IUPAC Name: (4aS,6aS,12aR,12bS)-11-chloro-10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
Canonical SMILES: C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C=C4C(=CC(=O)C(=C4Cl)O)O3)C)(C)C
InChI: InChI=1S/C21H27ClO3/c1-19(2)7-5-8-20(3)15(19)6-9-21(4)16(20)10-12-14(25-21)11-13(23)18(24)17(12)22/h10-11,15-16,24H,5-9H2,1-4H3/t15-,16+,20-,21-/m0/s1
InChIKey: IVURSJNKOFPQMR-GQSCTRQFSA-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.