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[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate

PubChem CID: 102158748

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 251.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CC1CCC(CC(C)CCC2CCCCC2)C(CC2CCCCC2)C1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles OC[C@H]O[C@@H]OC=O)CCcccccc6)O))O)))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))OC)))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O
Heavy Atom Count 47.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level OC(CCC1CCCCC1)OC1CC(OC2CCCCO2)C(OC(O)CCC2CCCCC2)CO1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2S,3R,4R,5R,6R)-3-hydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.2
Gsk 4 400 Rule False
Molecular Formula C31H38O16
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OC1COC(OC(=O)CCc2ccccc2)CC1OC1CCCCO1
Prediction Swissadme 0.0
Inchi Key NYVFUEUOKRKEEW-GVXJDIHUSA-N
Silicos It Class Soluble
Fcsp3 0.4838709677419355
Rotatable Bond Count 13.0
Synonyms eukovoside
Esol Class Soluble
Functional Groups CC(=O)O[C@@H](C)OC, CO, CO[C@H](C)OC, c/C=C/C(=O)OC, cO, cOC
Compound Name [(2S,3R,4R,5R,6R)-3-hydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate
Prediction Hob Swissadme 0.0
Exact Mass 666.216
Formal Charge 0.0
Monoisotopic Mass 666.216
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 666.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -3.1717359702127705
Inchi InChI=1S/C31H38O16/c1-14-24(38)25(39)26(40)30(43-14)47-29-27(41)31(46-23(37)10-6-15-3-7-17(33)18(34)11-15)44-21(13-32)28(29)45-22(36)9-5-16-4-8-20(42-2)19(35)12-16/h3-5,7-9,11-12,14,21,24-35,38-41H,6,10,13H2,1-2H3/b9-5+/t14-,21+,24-,25+,26+,27+,28+,29+,30-,31-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)O)CO)OC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Phenylpropanoids (C6-C3)

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