Details of the Drug

General Information of Drug (ID: DM8E62L)

Drug Name

Sigmoidin F

Synonyms

Sigmoidin F; CHEMBL229222; 126005-97-8; AC1L4UEV; AC1Q6NL6; (2,6'-bi-2h-1-benzopyran)-4(3h)-one, 5,7,8'-trihydroxy-2',2'-dimethyl-7'-(3-methyl-2-butenyl)-,(r)-; BDBM50212398; (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one; (2,6'-Bi-2H-1-benzopyran)-4(3H)-one, 5,7,8'-trihydroxy-2',2'-dimethyl-7'-(3-methyl-2-butenyl)-, (R)-

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)

422.5

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C25H26O6
IUPAC Name: (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
Canonical SMILES: CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)[C@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C
InChI: InChI=1S/C25H26O6/c1-13(2)5-6-16-17(9-14-7-8-25(3,4)31-24(14)23(16)29)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m1/s1
InChIKey: WPVMLODCRMLWMB-HXUWFJFHSA-N