Details of the Drug

General Information of Drug (ID: DM6BANS)

Drug Name

Miller-9E-enolide

Synonyms

miller-9E-enolide; CHEMBL187789; (4R,5E,11S)-2,3,3abeta,4,7,8,9,10,11,11aalpha-Decahydro-2-oxo-3,10-bismethylene-11-hydroxy-4-(methacryloyloxy)cyclodeca[b]furan-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)

346.4

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H22O6
IUPAC Name: [(3aR,4R,5E,11S,11aS)-6-formyl-11-hydroxy-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(\\CCCC(=C)[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C=O
InChI: InChI=1S/C19H22O6/c1-10(2)18(22)24-14-8-13(9-20)7-5-6-11(3)16(21)17-15(14)12(4)19(23)25-17/h8-9,14-17,21H,1,3-7H2,2H3/b13-8+/t14-,15-,16+,17+/m1/s1
InChIKey: CCWGXWKAXMNGSZ-PBMXCAIQSA-N

Cross-matching ID

PubChem CID: 44398214
TTD ID: D05RCK

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.