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]
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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
CAS Number: 119240-82-3
TTD ID: D0NH6T

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.