Details of the Drug

General Information of Drug (ID: DM5V3M1)

Drug Name
(2S)-abyssinone II
Synonyms
Licoflavanone; (2S)-abyssinone II; CHEMBL457680; SCHEMBL3364539; MolPort-006-668-332; BDBM50251004; LMPK12140288; AKOS027393733; MCULE-9485581712; 4',5,7-trihydroxy-3'-prenylflavanone; (S)-4',5,7-Trihydroxy-3'-prenylflavanone
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) 340.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H20O5
IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C
InChI
InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3
InChIKey
CGKWSLSAYABZTL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14218027
ChEBI ID
CHEMBL457680
CAS Number
119240-82-3
TTD ID
D0NH6T
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Aromatase inhibitors from Broussonetia papyrifera. J Nat Prod. 2001 Oct;64(10):1286-93.