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(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

PubChem CID: 129663

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Compound Synonyms 69651-80-5, Hesperetin 5-O-glucoside, (2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, Hesperetin 5-, A-D-glucopyranoside, (S)-7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one, (2S)-7-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one, CHEMBL463462, DTXSID10989771, (2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one, HY-N8793, AKOS030531730, FS-8616, CS-0149080, 4H-1-Benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-, 7-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl hexopyranoside
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12
Np Classifier Class Flavanones
Deep Smiles OC[C@H]O[C@@H]OcccO)ccc6C=O)C[C@H]O6)cccccc6)O))OC))))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 33.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 677.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.0
Gsk 4 400 Rule False
Molecular Formula C22H24O11
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21
Prediction Swissadme 0.0
Inchi Key QSLBWGKNSBMTJL-YMTXFHFDSA-N
Silicos It Class Soluble
Fcsp3 0.4090909090909091
Logs -3.713
Rotatable Bond Count 5.0
Logd 0.071
Synonyms 5-o-beta-d-glucopyranoside-(s)-3,5,7-trihydroxy-4-methoxyflavanone
Esol Class Soluble
Functional Groups CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC
Compound Name (2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 464.132
Formal Charge 0.0
Monoisotopic Mass 464.132
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 464.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.8097135090909098
Inchi InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
Smiles COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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

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