cis-p-Coumaric acid
PubChem CID: 1549106
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| Compound Synonyms | cis-p-Coumaric acid, cis-4-Hydroxycinnamic acid, 4501-31-9, cis-p-Hydroxycinnamic acid, (Z)-p-Coumaric acid, cis-p-Cumaric acid, cis-4-coumaric acid, cis-p-Coumarinic acid, (Z)-3-(4-Hydroxyphenyl)-2-propenoic acid, cis-p-Coumarate, (Z)-3-(4-hydroxyphenyl)prop-2-enoic acid, (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid, CHEBI:17450, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, (Z)-, EINECS 224-813-7, (Z)-p-hydroxycinnamic acid, CINNAMIC ACID, p-HYDROXY-, (Z)-, (2Z)-3-(4-hydroxyphenyl)acrylic acid, SCHEMBL434720, CHEMBL2336752, Cinnamic acid, 4-hydroxy-, cis-, DTXSID901315564, NSC90284, NSC 90284, NSC-90284, AKOS040763716, FH24323, NS00082097, C06738, Q27102404, 15F90638-DCF1-4922-AFB2-BAF5EA308C8C, (2Z)-3-(4-Hydroxyphenyl)-2-propenoic acid, (Z)-3-(4-Hydroxyphenyl)-2-propenoic acid, (Z)-p-Hydroxycinnamic acid |
|---|---|
| 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=Ccccccc6))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. cis-p-Coumaric acid is found in coriander. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(4-hydroxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGSWKAQJJWESNS-UTCJRWHESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.363 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.807 |
| Synonyms | (2Z)-3-(4-Hydroxyphenyl)acrylate, (2Z)-3-(4-Hydroxyphenyl)acrylic acid, (Z)-3-(4-Hydroxyphenyl)-2-propenoate, (Z)-3-(4-Hydroxyphenyl)-2-propenoic acid, (Z)-P-Coumarate, (Z)-P-Coumaric acid, (Z)-P-Hydroxycinnamate, (Z)-P-Hydroxycinnamic acid, cis-4-Hydroxycinnamate, cis-4-Hydroxycinnamic acid, cis-p-coumarate, cis-p-Coumaric acid, cis-P-Coumarinate, cis-P-Coumarinic acid, cis-P-Hydroxycinnamate, cis-P-Hydroxycinnamic acid, (Z)-p-Coumaric acid, (Z)-p-Hydroxycinnamic acid, cis-p-Coumarate, cis-p-Coumarinic acid, cis-p-Hydroxycinnamic acid, (Z)-p-Coumarate, (Z)-p-Hydroxycinnamate, cis-p-Coumarinate, cis-p-Hydroxycinnamate, cis-4-Coumarate, (2Z)-3-(4-Hydroxyphenyl)-2-propenoic acid, (2Z)-3-(4-Hydroxyphenyl)prop-2-enoic acid, (Z)-3-(4-Hydroxyphenyl)acrylic acid, (Z)-4-Hydroxycinnamic acid, 3-(4-Hydroxyphenyl)-2-propenoic acid, 3-(4-Hydroxyphenyl)acrylic acid, 4-Coumaric acid, 4-Hydroxycinnamic acid, beta-[4-Hydroxyphenyl]acrylic acid, cis-3-(4-Hydroxyphenyl)-2-propenoic acid, cis-4-Coumaric acid, p-Coumaric acid, p-Cumaric acid, p-Hydroxy-cis-cinnamic acid, p-Hydroxycinnamic acid, p-Hydroxyphenylacrylic acid, p-cis-Coumaric acid, β-[4-Hydroxyphenyl]acrylic acid, cis-p-coumaric acid |
| Esol Class | Soluble |
| Functional Groups | c/C=CC(=O)O, cO |
| Compound Name | cis-p-Coumaric 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 | -2.015592 |
| Inchi | InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- |
| Smiles | C1=CC(=CC=C1/C=C\C(=O)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 Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Agrostemma Githago (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
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