Details of the Drug

General Information of Drug (ID: DMDQ7Z9)

Drug Name

10-EPI-8-DEOXY-CUMAMBRIN B

Synonyms

10-Epi-8-deoxy-cumambrin B; CHEMBL1099308

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)

218.29

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H18O2
IUPAC Name: (3aS,6aR,9aR,9bS)-9-methyl-3-methylidene-3a,4,5,6,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Canonical SMILES: CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2)C(=C)C(=O)O3
InChI: InChI=1S/C14H18O2/c1-8-6-7-10-4-3-5-11-9(2)14(15)16-13(11)12(8)10/h6,10-13H,2-5,7H2,1H3/t10-,11+,12+,13+/m1/s1
InChIKey: PFGQZVWFUUWHOT-VOAKCMCISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.