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[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

PubChem CID: 9847922

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Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 186.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CC1CCCCC1CCCC1CCCCC1
Np Classifier Class Cinnamic acids and derivatives, Phenylethanoids
Deep Smiles OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6)O))O
Heavy Atom Count 34.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level OC(CCC1CCCCC1)OC1CCCOC1OCCC1CCCCC1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 673.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.1
Gsk 4 400 Rule False
Molecular Formula C23H26O11
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OC1CCCOC1OCCc1ccccc1
Prediction Swissadme 0.0
Inchi Key BBKABLKRAVQMPE-FOXCETOMSA-N
Silicos It Class Soluble
Fcsp3 0.3478260869565217
Logs -1.707
Rotatable Bond Count 9.0
Logd 0.74
Synonyms plantainoside b
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO
Compound Name [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 478.148
Formal Charge 0.0
Monoisotopic Mass 478.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 478.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -3.1917664705882367
Inchi InChI=1S/C23H26O11/c24-11-18-20(30)21(31)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1
Smiles C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)