Details of the Drug

General Information of Drug (ID: DMH3CK2)

Drug Name

ABYSSINONE V

Synonyms

5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one; NSC618154; NSC 618154; AC1L2QBU; CHEMBL454332; CTK5E4111; NSC-618154; 5,7,4'-trihydroxy-3',5'-diprenylflavanone; 4H-1-Benzopyran-4-one,3-Dihydro-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-, (S)-; 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-,(2S)-; 4H-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, (S)-

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): 1

Molecular Weight (mw)

408.5

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H28O5
IUPAC Name: (2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Canonical SMILES: CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
InChI: InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1
InChIKey: LQHKFMYWTKORCE-QFIPXVFZSA-N