Details of the Drug

General Information of Drug (ID: DM8BJPU)

Drug Name

3,4-epoxydehydroleucodin

Synonyms

3,4-epoxydehydroleucodin; Eminensin A

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)

260.279

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H16O4
IUPAC Name: (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione
Canonical SMILES: CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)[C@]4([C@@H](C2=O)O4)C
InChI: InChI=1S/C15H16O4/c1-6-4-5-8-7(2)14(17)18-12(8)10-9(6)11(16)13-15(10,3)19-13/h8,10,12-13H,2,4-5H2,1,3H3/t8-,10-,12-,13+,15-/m0/s1
InChIKey: IQFFYNSHANWLIR-FJKOOJNLSA-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.