Details of the Drug

General Information of Drug (ID: DM3UY74)

Drug Name
2-oxoguaia-1,4(15), 11(13)-trien-12,8beta-olide
Synonyms CHEMBL189428
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): 0 Molecular Weight (mw) 244.28
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H16O3
IUPAC Name
(3aS,5S,8aR,9aR)-5-methyl-1,8-dimethylidene-3a,4,5,8a,9,9a-hexahydroazuleno[6,5-b]furan-2,7-dione
Canonical SMILES
C[C@H]1C[C@H]2[C@H](C[C@@H]3C1=CC(=O)C3=C)C(=C)C(=O)O2
InChI
InChI=1S/C15H16O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h6-7,11-12,14H,2-5H2,1H3/t7-,11-,12+,14-/m0/s1
InChIKey
RVBPAMCSEVHKLO-MZZAWFPRSA-N
Cross-matching ID
PubChem CID
44398330
TTD ID
D0Y0CA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear factor NF-kappa-B (NFKB) TTSXVID NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks. J Med Chem. 2006 Apr 6;49(7):2241-52.