[(2R,3S,4R,5R,6S)-6-(4-formylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 122194515
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| Compound Synonyms | CHEMBL3629700 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))C=O)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OC2CCCCC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-(4-formylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(Oc2ccccc2)OC1 |
| Inchi Key | BKWKAIUBTKATHZ-NDHXDJGDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | nantenoside b |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cC=O, cO, cO[C@@H](C)OC |
| Compound Name | [(2R,3S,4R,5R,6S)-6-(4-formylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H22O10/c23-10-13-1-5-14(6-2-13)30-22-20(29)19(28)21(17(11-24)31-22)32-18(27)8-4-12-3-7-15(25)16(26)9-12/h1-10,17,19-22,24-26,28-29H,11H2/b8-4+/t17-,19-,20-,21-,22-/m1/s1 |
| Smiles | C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)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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