Details of the Drug

General Information of Drug (ID: DMHR90S)

Drug Name

1beta-methoxy-miller-9Z-enolide

Synonyms

CHEMBL425948

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)

376.4

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H24O7
IUPAC Name: [(3aR,4R,5Z,7R,11S,11aS)-6-formyl-11-hydroxy-7-methoxy-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
Canonical SMILES: CC(=C)C(=O)O[C@@H]1/C=C(/[C@@H](CCC(=C)[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)OC)\\C=O
InChI: InChI=1S/C20H24O7/c1-10(2)19(23)26-15-8-13(9-21)14(25-5)7-6-11(3)17(22)18-16(15)12(4)20(24)27-18/h8-9,14-18,22H,1,3-4,6-7H2,2,5H3/b13-8+/t14-,15-,16-,17+,18+/m1/s1
InChIKey: JYJDQGQWAQKPAO-FLTPFCGOSA-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.