Coumarinic acid
PubChem CID: 5280841
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| Compound Synonyms | Coumarinic acid, cis-o-Coumaric acid, cis-o-Hydroxycinnamic acid, 2-Coumarinate, 495-79-4, o-Hydroxycinnamic acid, cis-, (Z)-form, 2-Hydroxycinnamic acid, (2Z)-, (Z)-3-(2-hydroxyphenyl)prop-2-enoic acid, Cinnamic acid, o-hydroxy-, (Z)-, 388YT9184W, UNII-388YT9184W, 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (Z)-, 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2Z)-, (2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid, cis-2-Hydroxycinnamate, Cumarinsaure, cis-2-coumaric acid, cis-2-Hydroxy cinnamate, cis-2-hydroxycinnamic acid, (2Z)-2-hydroxycinnamic acid, SCHEMBL892006, CHEBI:28873, PMOWTIHVNWZYFI-WAYWQWQTSA-N, Cinnamic acid, 2-hydroxy-, cis-, HY-N12038, (Z)-3-(2-hydroxyphenyl)acrylic acid, propenoic acid, 3-(2-hydroxyphenyl)-, (2Z)-3-(2-hydroxyphenyl)acrylic acid, DA-52074, Cinnamic acid, O-hydroxy-, (Z)- (8CI), 3-(2-Hydroxyphenyl)-(Z)-2-Propenoic acid, CS-0890953, 3-(2-Hydroxyphenyl)-(2Z)-2-Propenoic acid, 3-(2-Hydroxyphenyl)-2-propenoic acid, 9CI, C05838, Q27103936, 7AF78CE0-7D8B-427A-8189-578C732F4E8E |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC=O)/C=Ccccccc6O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Coumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers, o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. p-Coumaric acid is the most abundant isomer of the three in nature. Coumarinic acid is found in pomegranate. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(2-hydroxyphenyl)prop-2-enoic acid |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PMOWTIHVNWZYFI-WAYWQWQTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (2Z)-3-(2-Hydroxyphenyl)acrylate, (2Z)-3-(2-Hydroxyphenyl)acrylic acid, (Z)-Form, 2-Coumarinate, 2-Coumarinic acid, 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2Z)-, 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (Z)-, 3-(2-Hydroxyphenyl)-(2Z)-2-propenoic acid, 3-(2-Hydroxyphenyl)-(Z)-2-propenoic acid, 3-(2-Hydroxyphenyl)-2-propenoic acid, 9ci, 3-(2-Hydroxyphenyl)-2-propenoic acid, 9CI, (Z)-form, Cinnamic acid, o-hydroxy-, (Z)- (8CI), cis-2-Hydroxy cinnamate, cis-2-Hydroxy cinnamic acid, cis-2-Hydroxycinnamate, cis-2-Hydroxycinnamic acid, cis-o-Coumaric acid, cis-o-Hydroxycinnamic acid, Coumarinic acid, Coumarinate, Coumarate, Cinnamic acid, O-hydroxy-, (Z)- (8ci), cis-O-Coumaric acid, cis-O-Hydroxycinnamic acid, cis-2-Coumarate, (2Z)-3-(2-Hydroxyphenyl)-2-propenoic acid, (Z)-2-Hydroxycinnamic acid, (Z)-3-(2-Hydroxyphenyl)acrylic acid, (Z)-o-Hydroxycinnamic acid, 2-Coumaric acid, 2-Hydroxycinnamic acid, 3-(2-Hydroxyphenyl)-2-propenoic acid, o-Coumaric acid, o-Hydroxy-cis-cinnamic acid, o-Hydroxycinnamic acid, (e)-3-(2-hydroxyphenyl)-2-propenoic acid, 2-coumarinate, coumarinic acid |
| Esol Class | Soluble |
| Functional Groups | c/C=CC(=O)O, cO |
| Compound Name | Coumarinic acid |
| Kingdom | Organic compounds |
| Exact Mass | 164.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| 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/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5- |
| Smiles | C1=CC=C(C(=C1)/C=C\C(=O)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 Ammi Majus (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17087085 - 4. Outgoing r'ship
FOUND_INto/from Prunus Dulcis (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all