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Avicularin

PubChem CID: 5490064

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Compound Synonyms Avicularin, 572-30-5, Avicularoside, Fenicularin, Quercetin 3-alpha-L-arabinofuranoside, Avicularine, TN38NQ38BQ, CHEBI:65460, DTXSID60205832, Quercetin 3-O-alpha-L-arabinofuranoside, quercetin-3-arabinoside, Guaiaverin, QUERCETIN 3-O-.ALPHA.-L-ARABINOFURANOSIDE, 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl alpha-L-arabinofuranoside, Quercetin 3-O-alpha-L-arabinopyranoside, 3-(((2S,3R,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, 3-(.ALPHA.-L-ARABINOFURANOSYLOXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE, 4H-1-Benzopyran-4-one, 3-(.alpha.-L-arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, 4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, Quercetin 3-O-alpha-L-arabinoside, Avicularin (Standard), UNII-TN38NQ38BQ, SCHEMBL151758, Avicularin, analytical standard, CHEMBL471282, HY-N0222R, DTXCID90128323, Quercetin 3-a-L-arabinofuranoside, HY-N0222, BDBM50362887, LMPK12112167, Quercetin 3-I+--L-arabinofuranoside, AKOS015897125, FQ65464, AC-34226, MS-27769, CS-0008260, NS00097554, C22608, Q9163056, 3-(?-L-Arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, Avicularine, Avicularoside, , 3-(ALPHA-L-ARABINOFURANOSYLOXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 186.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1
Np Classifier Class Flavonols
Deep Smiles OC[C@@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O
Heavy Atom Count 31.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 711.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P80457, P15121, P12276, n.a., O75762
Iupac Name 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT41
Xlogp 1.0
Gsk 4 400 Rule False
Molecular Formula C20H18O11
Scaffold Graph Node Bond Level O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key BDCDNTVZSILEOY-UXYNSRGZSA-N
Silicos It Class Soluble
Fcsp3 0.25
Logs -4.292
Rotatable Bond Count 4.0
Logd 0.342
Synonyms avicularin, avicularoside, polystachoside, quercetin-3-alpha-l-arabinofuranoside, quercetin-3-o-alpha-l-arabinoside
Esol Class Soluble
Functional Groups CO, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Avicularin
Prediction Hob Swissadme 0.0
Exact Mass 434.085
Formal Charge 0.0
Monoisotopic Mass 434.085
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 434.3
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.9029240838709685
Inchi InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1
Smiles C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids