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]
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]
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.