Details of the Drug

General Information of Drug (ID: DM17JFO)

Drug Name

Tamarixetin 3-glucoside-7-sulfate

Synonyms

Tamarixetin 3-glucoside-7-sulfate; LMPK12112409; Quercetin 4'-methyl ether 3-glucoside-7-sulfate

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): 3

Molecular Weight (mw)

558.5

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C22H22O15S
IUPAC Name: [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] hydrogen sulfate
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)O
InChI: InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-10(12)24)20-21(36-22-19(29)18(28)16(26)14(7-23)35-22)17(27)15-11(25)5-9(6-13(15)34-20)37-38(30,31)32/h2-6,14,16,18-19,22-26,28-29H,7H2,1H3,(H,30,31,32)/t14-,16-,18?,19?,22+/m1/s1
InChIKey: HDCDAUMQECHFOE-VZIAGGLWSA-N