2,3-Dihydroxycinnamic acid
PubChem CID: 5282146
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3-Dihydroxycinnamic acid, 31082-90-3, Anthenobilic acid, 3-(2,3-dihydroxyphenyl)acrylic acid, (E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid, 2-Propenoic acid, 3-(2,3-dihydroxyphenyl)-, trans-2,3-Dihydroxycinnamate, 8EU63XMR43, 3-(2,3-dihydroxyphenyl)prop-2-enoic acid, CHEBI:48681, 2,3-dihydroxy-trans-cinnamic acid, DTXSID601030503, CINNAMIC ACID, 2,3-DIHYDROXY-, 3-(2,3-dihydroxyphenyl)-2-propenoic acid, (E)-3-(2,3-Dihydroxyphenyl)-2-propenoic acid, (2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid, (E)-2-PROPENOIC ACID,3-(2,3-DIHYDROXYPHENYL)-, UNII-8EU63XMR43, SCHEMBL89185, CHEBI:32356, DTXCID301515588, AKOS006276935, 38481-04-8, (E)-3-(2,3-Dihydroxyphenyl)acrylic acid, (2E)-3-(2,3-dihydroxyphenyl)acrylic acid, 1ST178425, EN300-1869319, Q4596762, Z1198161241, 838-982-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC=O)/C=C/cccccc6O))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 | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964, P22309, Q10588, P28907, P0DMM9 |
| Iupac Name | (E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SIUKXCMDYPYCLH-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 3-(2,3-Dihydroxyphenyl)-2-propenoic acid, 3-(2,3-Dihydroxyphenyl)acrylic acid, 3-(2,3-Dihydroxyphenyl)-2-propenoate, 3-(2,3-Dihydroxyphenyl)acrylate, (e)-3-(2,3-Dihydroxyphenyl)-2-propenoate, ADPribose 2'-phosphate, APX, 2,3-Dihydroxycinnamate, 2,3-di-oh-cinnamic acid, 2,3-dihydroxycinnamic-acid |
| Esol Class | Very soluble |
| Functional Groups | c/C=C/C(=O)O, cO |
| Compound Name | 2,3-Dihydroxycinnamic acid |
| Kingdom | Organic compounds |
| Exact Mass | 180.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 180.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+ |
| Smiles | C1=CC(=C(C(=C1)O)O)/C=C/C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxycinnamic acids |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279