Details of the Drug

General Information of Drug (ID: DM1DH96)

Drug Name

QUERCITRIN

Synonyms

quercitrin; 522-12-3; Quercetrin; Quercetin 3-rhamnoside; Quercitroside; Quercimelin; Thujin; Quercetin 3-L-rhamnoside; Quercitronic acid; Quercetin 3-O-rhamnoside; UNII-2Y8906LC5P; CHEBI:17558; Quercetin 3-O-alpha-L-rhamnoside; Quercetin-3-L-rhamnoside; 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside; Quercetin-3-rhamnoside; NSC9221; Quercetin, 3-(6-deoxy-alpha-L-mannopyranoside); 2Y8906LC5P; Mannopyranoside, quercetin-3 6-deoxy-, alpha-L-; Quercetin 3-O-alpha-rhamnopyranoside; Usaf cf-2; Quercetrin-3-O-rham

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)

448.4

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C21H20O11
IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-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=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N

Cross-matching ID

PubChem CID: 5280459
ChEBI ID: CHEBI:17558
CAS Number: 522-12-3
TTD ID: D07DJS

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2 (PLCB2)	OTPAHDGO	PLCB2_HUMAN	Gene/Protein Processing	[2]
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1 (PLCE1)	OTJISZOX	PLCE1_HUMAN	Gene/Protein Processing	[2]
2-oxoglutarate and iron-dependent oxygenase domain-containing protein 2 (OGFOD2)	OTTXP61X	OGFD2_HUMAN	Gene/Protein Processing	[2]
Actin nucleation-promoting factor WAS	OTD03E8M	WASP_HUMAN	Gene/Protein Processing	[2]
Acyl-CoA-binding domain-containing protein 6 (ACBD6)	OTF3XXNI	ACBD6_HUMAN	Gene/Protein Processing	[2]
Acyl-CoA-binding domain-containing protein 7 (ACBD7)	OTTY4K6K	ACBD7_HUMAN	Gene/Protein Processing	[2]
Adenosine kinase (ADK)	OTXR6VDI	ADK_HUMAN	Gene/Protein Processing	[2]
Adhesion G protein-coupled receptor B1 (ADGRB1)	OTJSEXRC	AGRB1_HUMAN	Gene/Protein Processing	[2]
Adhesion G-protein coupled receptor F1 (ADGRF1)	OTRAOBYH	AGRF1_HUMAN	Gene/Protein Processing	[2]
Adhesion G-protein coupled receptor G1 (ADGRG1)	OTQBB8NT	AGRG1_HUMAN	Gene/Protein Processing	[2]

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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	Erigeroflavanone, a flavanone derivative from the flowers of Erigeron annuus with protein glycation and aldose reductase inhibitory activity. J Nat Prod. 2008 Apr;71(4):713-5.
2	Molecular mechanisms of quercitrin-induced apoptosis in non-small cell lung cancer. Arch Med Res. 2014 Aug;45(6):445-54.