Details of the Drug

General Information of Drug (ID: DMDF3KJ)

Drug Name

4beta,15-epoxy-miller-9E-enolide

Synonyms

CHEMBL364742; (4R,5Z,10R,11R)-2,3,3abeta,4,7,8,9,10,11,11aalpha-Decahydro-2-oxo-3-methylene-11-hydroxy-4-(methacryloyloxy)spiro[cyclodeca[b]furan-10,2'-oxirane]-6-carbaldehyde

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)

362.4

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H22O7
IUPAC Name: [(3aR,4R,5E,10R,11R,11aS)-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
Canonical SMILES: CC(=C)C(=O)O[C@@H]1/C=C(\\CCC[C@@]2(CO2)[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O)/C=O
InChI: InChI=1S/C19H22O7/c1-10(2)17(22)25-13-7-12(8-20)5-4-6-19(9-24-19)16(21)15-14(13)11(3)18(23)26-15/h7-8,13-16,21H,1,3-6,9H2,2H3/b12-7+/t13-,14-,15+,16-,19-/m1/s1
InChIKey: OGCMEEKAZKEDQP-USTFYIHISA-N

Cross-matching ID

PubChem CID: 44398301
TTD ID: D0B8RN

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)

MIA Detail

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.