Details of the Drug

General Information of Drug (ID: DMBIY98)

Drug Name

7-(2-Hydroxyethyl)-3-O-rhamnosylicariin

Synonyms

CHEMBL504656; 7-(2-Hydroxyethyl)-3-O-rhamnosylicariin

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): 2

Molecular Weight (mw)

558.6

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C29H34O11
IUPAC Name: 5-hydroxy-7-(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Canonical SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OCCO)O)C4=CC=C(C=C4)OC)O)O)O
InChI: InChI=1S/C29H34O11/c1-14(2)5-10-18-20(37-12-11-30)13-19(31)21-23(33)28(40-29-25(35)24(34)22(32)15(3)38-29)26(39-27(18)21)16-6-8-17(36-4)9-7-16/h5-9,13,15,22,24-25,29-32,34-35H,10-12H2,1-4H3/t15-,22-,24+,25+,29+/m1/s1
InChIKey: MMEHTVTVEQHORK-NXPCAARESA-N