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Camellianin B

PubChem CID: 5487342

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Compound Synonyms Camellianin B, 109232-76-0, 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, DTXSID00148850, 4H-1-Benzopyran-4-one, 5-((4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-, 5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, DTXCID9071341, HY-N9314, AKOS032945742, DA-62020, CS-0159365, E88898
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 225.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCC(CC3CCC(CC4CCCCC4)CC3)C12
Np Classifier Class Flavones
Deep Smiles OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O
Heavy Atom Count 41.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCC(OC3CCC(OC4CCCCO4)CO3)C12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 939.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -1.3
Gsk 4 400 Rule False
Molecular Formula C27H30O14
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cccc(OC3CCC(OC4CCCCO4)CO3)c12
Prediction Swissadme 0.0
Inchi Key LRFDUPNLCDXZOE-ZLDQKHMLSA-N
Silicos It Class Soluble
Fcsp3 0.4444444444444444
Logs -3.731
Rotatable Bond Count 6.0
Logd -0.129
Synonyms camellianin b
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Camellianin B
Prediction Hob Swissadme 0.0
Exact Mass 578.164
Formal Charge 0.0
Monoisotopic Mass 578.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 578.5
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 -1.9777230878048815
Inchi InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23+,24+,25+,26-,27+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)CO)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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