Details of the Drug

General Information of Drug (ID: DMOF0TB)

Drug Name

Jaspic acid

Synonyms

(-)-jaspic acid; jaspic acid; CHEMBL180947; (-)-Jaspic acid; BDBM50240937; 4-Hydroxy-3-[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methyl-pent-3-enyl)-1,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethyl]-benzoic acid

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)

410.6

Logarithm of the Partition Coefficient (xlogp)

7.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H38O3
IUPAC Name: 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid
Canonical SMILES: CC1=CC[C@H]2[C@@](CCC[C@@]2([C@H]1CC3=C(C=CC(=C3)C(=O)O)O)C)(C)CCC=C(C)C
InChI: InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1
InChIKey: IIMZFSAVKIVVHG-DAANFHMWSA-N

Cross-matching ID

PubChem CID: 10179787
TTD ID: D07JRW

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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.