3'-Hydroxycinnamic acid
PubChem CID: 637541
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| Compound Synonyms | 3-Hydroxycinnamic acid, 14755-02-3, 588-30-7, M-COUMARIC ACID, 3-Coumaric acid, m-Hydroxycinnamic acid, (E)-3-(3-Hydroxyphenyl)acrylic acid, trans-3-Hydroxycinnamic acid, 3-(3-Hydroxyphenyl)acrylic acid, trans-m-Coumaric Acid, trans-3-Hydroxycinnamate, Cinnamic acid, m-hydroxy-, 2-propenoic acid, 3-(3-hydroxyphenyl)-, (2E)-, (2E)-3-(3-hydroxyphenyl)acrylic acid, (2E)-3-(3-hydroxyphenyl)prop-2-enoic acid, trans-3-coumaric acid, 3'-Hydroxycinnamic acid, (E)-3-(3-hydroxyphenyl)prop-2-enoic acid, 2-Propenoic acid, 3-(3-hydroxyphenyl)-, MFCD00004390, 3-(3-hydroxyphenyl)prop-2-enoic acid, KWJ2DDJ34H, (E)-3-(3-Hydroxyphenyl)-2-propenoic acid, (2E)-3-(3-Hydroxyphenyl)-2-propenoic acid, CHEBI:32357, NSC 28956, NSC 50308, NSC-28956, NSC-50308, 2-Propenoic acid, 3-(3-hydroxyphenyl)-, (E)-, CHEMBL98521, 3-(3-Hydroxyphenyl)acrylsaeure, 3-(3-hydroxyphenyl)-2-propenoic acid, m-Coumarate, HYDROXYCINNAMIC ACID, TRANS-3-, 3-hydroxycinnamate, (E)-m-Coumaric acid, (2E)-3-(3-hydroxyphenyl)prop-2-enoate, 3-(3-hydroxyphenyl)acrylate, 3-(3-hydroxyphenyl)prop-2-enoate, trans-m-Cumaric Acid, UNII-KWJ2DDJ34H, m-Hydroxycinnamate, m-hydroxy-Cinnamate, EINECS 209-615-0, 3'-Hydroxycinnamate, m-hydroxy-Cinnamic acid, AI3-32389, bmse000093, Cinnamic acid, 3-hydroxy-, m-Coumaric acid (Standard), SCHEMBL442408, CHEBI:47925, HY-N7127R, (E)-m-Coumaric acid (Standard), DTXSID001336224, 3-(3-hydroxyphenyl)-2-Propenoate, ALBB-006261, NSC28956, NSC50308, m-Coumaric acid, analytical standard, trans-3-Hydroxycinnamic acid, 99%, BBL013143, BDBM50146456, s5586, STK400397, AKOS000146568, CCG-266308, FH37075, HY-113357R, (E)-3-(3-hydroxyphenyl)-acrylic acid, (E)-3-(3-hydroxy-phenyl)-acrylic acid, (E)-3-(3-hydroxyphenyl)-2-propenoate, (2E)-3-(3-hydroxyphenyl)-2-propenoate, 1ST40362, AC-16619, AS-12450, LS-13594, HY-113357, CS-0062284, NS00076981, EN300-103182, EN300-345689, F15419, G60884, Q6712039, Z247613734, 358818FD-674F-4656-96AF-40F17C30F2EE, 209-615-0, InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4 |
|---|---|
| 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=C/cccccc6)O |
| 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. m-Coumaric acid is found in many foods, some of which are corn, garden tomato (variety), grape wine, and beer. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9, Q969S8, Q8TDS4, P53987, O60669, P07265, P14920, Q9GZT4, Q99489, A0A0C7ACN7, P05067 |
| Iupac Name | (E)-3-(3-hydroxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT646, NPT645 |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKSDGJDHHZEWEP-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.386 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.125 |
| Synonyms | (2e)-3-(3-Hydroxyphenyl)acrylate, 3-(3-Hydroxyphenyl)-2-propenoate, 3-(3-Hydroxyphenyl)-2-propenoic acid, 3-(3-Hydroxyphenyl)acrylate, 3-(3-Hydroxyphenyl)acrylic acid, 3-(3-Hydroxyphenyl)acrylsaeure, 3-(3-Hydroxyphenyl)prop-2-enoate, 3-(3-Hydroxyphenyl)prop-2-enoic acid, 3-Coumarate, 3-Coumaric acid, 3-Hydroxycinnamate, 3-Hydroxycinnamic acid, 3'-Hydroxycinnamate, 3'-Hydroxycinnamic acid, m-Coumarate, m-Coumaric acid, m-Cumaric acid, m-Hydroxy-cinnamate, m-Hydroxy-cinnamic acid, m-Hydroxycinnamate, m-Hydroxycinnamic acid, (2E)-3-(3-Hydroxyphenyl)-2-propenoic acid, (2E)-3-(3-Hydroxyphenyl)acrylic acid, (e)-3-(3-Hydroxyphenyl)-2-propenoic acid, trans-3-Hydroxycinnamate, trans-3-Hydroxycinnamic acid, (2E)-3-(3-Hydroxyphenyl)prop-2-enoate, (2E)-3-(3-Hydroxyphenyl)-2-propenoate, (2E)-3-(3-Hydroxyphenyl)acrylate, (e)-3-(3-Hydroxyphenyl)-2-propenoate, (2E)-3-(3-Hydroxyphenyl)prop-2-enoic acid, 3-Coumaric acid, (e)-isomer, Meta-coumaric acid, (E)-3-(3-Hydroxyphenyl)acrylic acid, (E)-3-Hydroxycinnamic acid, trans-3-(m-Hydroxyphenyl)-2-propenoic acid, trans-m-Coumaric acid, trans-m-Hydroxycinnamic acid, trans-3-Coumarate, m-coumaric acid |
| Substituent Name | Hydroxycinnamic acid, Coumaric acid or derivatives, Coumaric acid, Cinnamic acid, Phenylpropene, Styrene, Phenol, Benzenoid, Monocyclic benzene moiety, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)O, cO |
| Compound Name | 3'-Hydroxycinnamic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.223492 |
| Inchi | InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ |
| Smiles | C1=CC(=CC(=C1)O)/C=C/C(=O)O |
| Nring | 1.0 |
| 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 Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:ISBN:9788172362300 - 6. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all