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Vitexin 2''-O-beta-D-glucoside

PubChem CID: 5280641

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Compound Synonyms Vitexin 2''-O-beta-D-glucoside, 61360-94-9, Flavosativaside, Vitexin 2''-glucoside, 2''-O-Glucosylvitexin, 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 4H-1-Benzopyran-4-one, 8-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-beta-D-glucopyranosyl-D-glucitol, AC1NQXCK, C04024, CHEBI:16631, DTXSID10415065, AKOS040734648, Q27102008
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 256.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1
Np Classifier Class Flavones
Deep Smiles OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6))O)))))))))O
Heavy Atom Count 42.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 971.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -1.4
Gsk 4 400 Rule False
Molecular Formula C27H30O15
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12
Prediction Swissadme 0.0
Inchi Key FYTOTHFWELWOCG-OAFKVUNRSA-N
Silicos It Class Soluble
Fcsp3 0.4444444444444444
Logs -0.798
Rotatable Bond Count 6.0
Logd 5.63
Synonyms 2"-o-glucosylvitexin, 2''-o-glucosylvitexin, flavosativaside
Esol Class Soluble
Functional Groups CO, COC, CO[C@@H](C)OC, c=O, cO, coc
Compound Name Vitexin 2''-O-beta-D-glucoside
Prediction Hob Swissadme 0.0
Exact Mass 594.158
Formal Charge 0.0
Monoisotopic Mass 594.158
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 594.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.038541161904765
Inchi InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1
Smiles C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring 10.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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