Hydrocinnamic acid
PubChem CID: 107
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| Compound Synonyms | hydrocinnamic acid, 3-phenylpropionic acid, 3-Phenylpropanoic acid, 501-52-0, Benzenepropanoic acid, Benzylacetic acid, Dihydrocinnamic acid, Benzenepropionic acid, 3-Phenyl propionic acid, 3-Phenyl-propionic acid, BETA-PHENYLPROPIONIC ACID, Phenylpropanoic acid, Phenylpropanoate, FEMA No. 2889, Phenylpropionic acid, beta-phenylpropionate, NSC 9272, PHENYL PROPIONIC ACID, hydrocinnamate, MFCD00002771, Hydrozimtsaeure, CCRIS 3199, .beta.-Phenylpropanoic acid, EINECS 207-924-5, BRN 0907515, 3-Phenylpropionsaeure, 5Q445IN5CU, DTXSID2047064, CHEBI:28631, AI3-00892, NSC-9272, CHEMBL851, .beta.-Phenylpropionic acid, HYDROCINNAMIC ACID [MI], DTXCID0027064, HYDROCINNAMIC-D5 ACID, 35845-62-6, 4-09-00-01752 (Beilstein Handbook Reference), 3-PHENYLPROPIONIC ACID [FHFI], 3PP, Hydrocinnamic Acid (3-Phenylpropanoic Acid), 3-PHENYLPROPIONIC ACID3-Phenyl-propionic acid, HCI, 3-Phenylpropionic acid, 3-Phenylpropanoic acid, 3-Phenyl-n-propionic acid, UNII-5Q445IN5CU, Dihydrocinnamate, hydrocinnamicacid, Benzenepropionate, Hyrocinnamic acid, b-Phenylpropionate, w-Phenylpropanoate, 1ahx, 1tog, 1toi, 1toj, 3phenylpropanoic acid, 3phenylpropionic acid, omega-Phenylpropanoate, 3-phenylproionic acid, b-Phenylpropionic acid, w-Phenylpropanoic acid, 3-Phenyl-n-propionate, betaPhenylpropionic acid, beta-Phenylpropioic acid, 3-phenyl-propanoic acid, 3-Phenyl propanoic acid, beta-phenylpropanoic acid, omega-Phenylpropanoic acid, Hydrocinnamic acid, 99%, Hydrocinnamic acid (8CI), 3-Phenyl-n-propionic acid, 3-phenylpropionic acid D5, bmse000675, I(2)-phenylpropionic acid, propanoic acid, 3-phenyl-, SCHEMBL3419, Hydrocinnamic acid (Standard), HY-Y1088R, NSC9272, 3-Phenylpropionic acid, 99%, FG, ARD181994D5, HY-Y1088, 3PP, 3-PHENYLPROPIONIC ACID, Tox21_302329, BBL011572, BDBM50304072, s6254, STK286011, AKOS000119624, BS-3829, CS-W019781, DB02024, FH23881, Hydrocinnamic acid, analytical standard, NCGC00256189-01, BP-21020, CAS-501-52-0, SY001654, DB-014319, H0183, NS00002042, EN300-17962, C05629, Q4358522, Z57127332, F2191-0065, E76D1F9D-CBB1-4B91-8949-75B4F6F4C481, Benzenepropanoic acid, 3-Phenyl-n-propionic acid, 3-Phenylpropanoic acid, Hydrocinnamic acid, 3-Phenylpropanoic acid, beta-Phenylpropionic acid, 207-924-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OC=O)CCcccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenylpropanoic acids |
| Description | Hydrocinnamic acid is an analogue of phenylalanine. It is a substrate of the enzyme oxidoreductases [EC 1.14.12.-] in the pathway phenylalanine metabolism (KEGG). 3-Phenylpropanoic acid is found in many foods, some of which are purple laver, quinoa, custard apple, and conch. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| 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, n.a., O42713, P56545, P59534 |
| Iupac Name | 3-phenylpropanoic acid |
| Prediction Hob | 1.0 |
| Class | Phenylpropanoic acids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMIIGOLPHOKFCH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.58 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.237 |
| Synonyms | 3-Phenyl-N-propionate, 3-Phenyl-N-propionic acid, 3-Phenyl-propionate, 3-Phenyl-propionic acid, 3-Phenylpropanoate, 3-Phenylpropionate, 3-Phenylpropionic acid, 3-Phenylpropionsaeure, 3PP, b-Phenylpropionate, b-Phenylpropionic acid, Benzenepropanoic acid, Benzenepropanoic acid, 9CI, Benzenepropionate, Benzenepropionic acid, Benzylacetate, Benzylacetic acid, beta-Phenylpropioic acid, beta-Phenylpropionate, beta-Phenylpropionic acid, Dihydrocinnamate, Dihydrocinnamic acid, Homotoluic acid, Hydrocinnamate, Hydrocinnamic acid, Hydrozimtsaeure, omega-Phenylpropanoate, omega-Phenylpropanoic acid, Phenyl propionic acid, Phenylpropanoate, Phenylpropanoic acid, Phenylpropionic acid, w-Phenylpropanoate, w-Phenylpropanoic acid, β-phenylpropionate, β-phenylpropionic acid, 3-Phenylpropanoic acid, Benzenepropanoate, Β-phenylpropionate, Β-phenylpropionic acid, Omega-phenylpropanoate, Omega-phenylpropanoic acid, W-Phenylpropanoate, W-Phenylpropanoic acid, 3-Phenylpropionic acid, sodium salt, 3-Phenyl propionic acid, beta-Phenylpropanoic acid, Β-phenylpropanoic acid, Ω-phenylpropanoic acid, 3-phenylpropanoic acid, 3-phenylpropionic acid, hydrocinnamic acid |
| Substituent Name | 3-phenylpropanoic-acid, 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 | CC(=O)O |
| Compound Name | Hydrocinnamic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1359337636363636 |
| Inchi | InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) |
| Smiles | C1=CC=C(C=C1)CCC(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanoic acids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Amaranthus Hypochondriacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060403 - 10. Outgoing r'ship
FOUND_INto/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cistus Creticus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698549 - 14. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 15. Outgoing r'ship
FOUND_INto/from Croton Laccifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Diphasiastrum Thyoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Myrsinites (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hippeastrum Papilio (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Limnocharis Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 24. Outgoing r'ship
FOUND_INto/from Millettia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Reference:ISBN:9788185042114 - 26. Outgoing r'ship
FOUND_INto/from Potentilla Kleiniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Sedum Litoreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Senecio Viscosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Teucrium Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Thermopsis Dolichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Vicia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Wyethia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Zanthoxylum Fraxineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients