UCSF

ZINC04096846

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 43 No

Popular Name: RUTIN RUTIN

Find On: PubMed — Wikipedia — Google

CAS Number: 153-18-4

Other Names:

153-18-4; 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; C05625; Phytomelin; Quercetin 3-rutinoside; Rutin; Rutoside

153-18-4; D08499; Rutin; Rutoside (INN); Venoruton (TN)

153-18-4; hydroxyethylrutoside; quercetin 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside]; quercetin 3-O-rutinoside; rutin; sophorin

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside - sulfuric acid (1:1); 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-beta-D-gulopyranosyl)-beta-L-allopyrano

3,3',4',5,7-Pentahydroxyflavone-3-rutinoside; 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; 3-Rhamnoglucosylquercetin; 3-Rutinosyl quercetin; Birutan; Birutan Forte; Eldrin

3,3',4',5,7-Pentahydroxyflavone-3-rutinoside;3-Rhamnoglucoside of 3,3',4',5,7-pentahydroxyflavone;3-Rhamnoglucosylquercetin;3-Rutinosyl quercetin;beta-Quercetin-3-rutinoside;Bioflavonoid;Birutan;Birutan forte;Birutin;Eldrin;Globulariacitrin;Globularicitri

BRD-K20482099-001-01-1

CHEBI:45398; CHEBI:8923; CHEBI:26585

CPD000112560; RUTIN; SAM001246528

D00190; Rutin hydrate (JAN); Rutin trihydrate

DCF

INN)

LS-194242

LS-194514

MI

NF); Rutoside (BAN

NSC-115918

Quercetin 3-rutinoside

Rutin (JAN

Rutin trihydrate [153-18-4]

Rutin Trihydrate [153-18-4]; (Quercetin-3-rutinoside, Vitamin P)

RUTOSIDE (rutin)

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.06 -12.88 -23.26 10 16 0 269 610.521 6 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 188-190 C Indofine
MP 188-190o C Indofine
UniProt Database Links AK1C3_HUMAN; U73B2_ARATH ChEBI
Patent Database Links EP1514540; EP1568283; EP1568350; EP1570839; EP1595936; EP1600143; EP1604675; EP1616873; EP1652527; EP1669462; EP1698685; EP1707192; EP1726309; EP1806123; EP1808169; EP1813262; EP1834636; EP1847265; EP1914678; EP1932514; EP1932516; EP1952815; US2003149097 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01350r NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01350r NIH Clinical Collection via PubChem
SOLUBILITY Soluble in Ethyl acetate Formic acid:Acetic acid (100:11:11) Indofine
SOLUBILITY Soluble in Ethylacetate:formic acid:acetic acid (100:11:11) Indofine
therap vascular protectant MicroSource World Drugs
APPEARANCE Yellow powder Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 9 0.26 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 9 0.26 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 9 0.26 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 9 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (i) signalling events
G alpha (z) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )