Caffeoylglucose
PubChem CID: 129629071
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| Compound Synonyms | caffeoylglucose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H][C@H][C@@H][C@H]C=O)C=O)/C=C/cccccc6)O))O)))))))))O))O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E,5R,6S,7R,8R)-1-(3,4-dihydroxyphenyl)-5,6,7,8,9-pentahydroxynon-1-ene-3,4-dione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O9 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HUXWBFFRUHXOBU-CPRQJHDUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | caffeoylglucose |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C(=O)C(C)=O, cO |
| Compound Name | Caffeoylglucose |
| Exact Mass | 342.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O9/c16-6-11(20)13(22)15(24)14(23)12(21)9(18)4-2-7-1-3-8(17)10(19)5-7/h1-5,11,13-17,19-20,22-24H,6H2/b4-2+/t11-,13-,14+,15+/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)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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