trans-Caffeate
PubChem CID: 54691412
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| Compound Synonyms | trans-Caffeate, ZINC00058172, (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (E)-caffeate, trans-caffeate anion, trans-caffeate(1-), 3,4-dihydroxy-cinnamate, CHEBI:57770, (2E)-3-(3,4-dihydroxyphenyl)acrylate, Q27124931 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC=O)/C=C/cccccc6)O))[O-] |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-2-carboxyethenyl]-2-hydroxyphenolate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H7O4- |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QAIPRVGONGVQAS-DUXPYHPUSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | trans-caffeic acid |
| Esol Class | Very soluble |
| Functional Groups | c/C=C/C(=O)O, cO, c[O-] |
| Compound Name | trans-Caffeate |
| Exact Mass | 179.034 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 179.034 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 179.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)O)O)[O-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cyanus Segetum (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788172361150