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]
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
ChEBI ID
CHEMBL457171
TTD ID
D0A8OW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
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.