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]
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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

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]

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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.