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5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

PubChem CID: 182689

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Compound Synonyms Schaftoside, 51938-32-0, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one, 4H-1-Benzopyran-4-one, 8alpha-L-arabinopyranosyl-6beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-, s9234, CCG-270071
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 247.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1
Np Classifier Class Flavones
Deep Smiles OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6))O
Heavy Atom Count 40.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 938.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -2.2
Gsk 4 400 Rule False
Molecular Formula C26H28O14
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12
Inchi Key MMDUKUSNQNWVET-WMRYYKKOSA-N
Silicos It Class Soluble
Rotatable Bond Count 4.0
Synonyms schaftoside
Esol Class Very soluble
Functional Groups CO, COC, c=O, cO, coc
Compound Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Exact Mass 564.148
Formal Charge 0.0
Monoisotopic Mass 564.148
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 564.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26+/m0/s1
Smiles C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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