Details of the Drug

General Information of Drug (ID: DMX4D1Q)

Drug Name

Kuwanon L

Synonyms

Kuwanon L; CHEMBL377937; 88524-65-6; AC1L4FQH; CTK5G0055; 4H-1-Benzopyran-4-one,2-[3-[(1S,5R,6S)-6- (2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)- 3-methyl-2-cyclohexen-1-yl]-2,4- dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-,(2S)-; BDBM50179009; AKOS030566805; 4H-1-Benzopyran-4-one, 2-(3-(6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (1S-(1alpha(R*),5alpha,6beta))-

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): 4

Molecular Weight (mw)

626.6

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C35H30O11
IUPAC Name: (2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Canonical SMILES: CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O
InChI: InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1
InChIKey: ZEZOBFSLMMTYFF-HQSFFLIMSA-N