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Eupalitin 3-galactoside

PubChem CID: 9805669

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Compound Synonyms Betuletrin, Eupalitin 3-galactoside, CHEMBL518337, SCHEMBL5706563, AKOS040735015, Eupalitin 3-Obeta-D-galactopyranoside, analytical standard
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 185.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1
Np Classifier Class Flavonols
Deep Smiles OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)OC)))OC)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 35.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 780.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.0
Gsk 4 400 Rule False
Molecular Formula C23H24O12
Scaffold Graph Node Bond Level O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Inchi Key FFRYQAOUWMJQCX-LTGKLFRMSA-N
Silicos It Class Soluble
Rotatable Bond Count 6.0
Synonyms betuletrin, eupalitin-3-o-beta-d-galactopyranoside
Esol Class Soluble
Functional Groups CO, c=O, cO, cOC, cO[C@@H](C)OC, coc
Compound Name Eupalitin 3-galactoside
Exact Mass 492.127
Formal Charge 0.0
Monoisotopic Mass 492.127
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 492.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C23H24O12/c1-31-12-7-11-14(16(27)21(12)32-2)17(28)22(20(33-11)9-3-5-10(25)6-4-9)35-23-19(30)18(29)15(26)13(8-24)34-23/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1
Smiles COC1=C(C(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O)OC
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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