Details of the Drug

General Information of Drug (ID: DM8BLXT)

Drug Name

Subersic acid

Synonyms

(+)-subersic acid; CHEMBL455101; CHEBI:66532; 4-hydroxy-3-{(2E)-3-methyl-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl}benzoic acid; BDBM50242189

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)

394.5

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C26H34O3
IUPAC Name: 3-[(2Z)-2-[(4bR,8aR)-4b,8,8-trimethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-2-ylidene]ethyl]-4-hydroxybenzoic acid
Canonical SMILES: C[C@@]12CCCC([C@H]1CCC3=C2CC/C(=C/CC4=C(C=CC(=C4)C(=O)O)O)/C3)(C)C
InChI: InChI=1S/C26H34O3/c1-25(2)13-4-14-26(3)21-10-6-17(15-18(21)9-12-23(25)26)5-7-19-16-20(24(28)29)8-11-22(19)27/h5,8,11,16,23,27H,4,6-7,9-10,12-15H2,1-3H3,(H,28,29)/b17-5-/t23-,26+/m1/s1
InChIKey: DJADSIGWJIXULZ-IJOJHBLOSA-N

Cross-matching ID

PubChem CID: 44584380
TTD ID: D0A8OW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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

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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.