Details of the Drug

General Information of Drug (ID: DMXIU6W)

Drug Name

Quercetin 3-O-neohesperidoside

Synonyms

quercetin 3-O-neohesperidoside; q-Rha-gal; CHEMBL499824; 117611-67-3; Quercetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside; AC1NX8PX; DTXSID60151840; BDBM50260169; 3',4',5,7-Tetrahydroxy-3-(2-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyloxy)flavone; 4H-1-Benzopyran-4-one, 3-((2-O-(6-deoxy-alphal-L-manopyranosyl)-beta-D-galactopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

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)

610.5

Logarithm of the Partition Coefficient (xlogp)

-0.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C27H30O16
IUPAC Name: 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Canonical SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
InChI: InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1
InChIKey: FYBMGZSDYDNBFX-KLUVJTJFSA-N

Cross-matching ID

PubChem CID: 5748416
CAS Number: 117611-67-3
TTD ID: D0G1OW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aldose reductase (AKR1B1)	TTFBNVI	ALDR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aldose reductase (AKR1B1)	DTT	AKR1B1	1.08E-20	0.94	1.58

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	New flavonol oligoglycosides and polyacylated sucroses with inhibitory effects on aldose reductase and platelet aggregation from the flowers of Pru... J Nat Prod. 2002 Aug;65(8):1151-5.