p-Coumaryl alcohol
PubChem CID: 5280535
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| Compound Synonyms | p-Coumaryl alcohol, 3690-05-9, 4-Coumaryl alcohol, 4-Hydroxycinnamyl alcohol, 20649-40-5, Paracoumaryl alcohol, 4-[(E)-3-hydroxyprop-1-enyl]phenol, (e)-p-coumaryl alcohol, p-Coumaric alcohol, trans-p-Coumaryl alcohol, 4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol, p-Hydroxycinnamic alcohol, 3-Ohpp, 4-(3-hydroxyprop-1-en-1-yl)phenol, p-Hydroxycinnamyl alcohol, (E)-4-(3-Hydroxy-1-propen-1-yl)phenol, UNII-61POZ1QQ11, 4-(3-Hydroxy-1-propen-1-yl)phenol, 61POZ1QQ11, 2-Propen-1-ol, 3-(p-hydroxyphenyl)-, 4-((1E)-3-Hydroxy-1-propenyl)phenol, Phenol, 4-((1E)-3-hydroxy-1-propenyl)-, 2-Propen-1-ol, 3-(p-hydroxyphenyl)-, (E)-, CHEBI:64555, Phenol, 4-(3-hydroxy-1-propenyl)-, MFCD02169461, p-Coumarylalcohol, 4-[(1E)-3-Hydroxy-1-propenyl]phenol, Phenol, 4-[(1E)-3-hydroxy-1-propenyl]-, Benzotetronate, (E)-4-(3-Hydroxyprop-1-en-1-yl)phenol, p-Cumaric alcohol, p-Hydroxycinnamic alcohol, (E)-4-coumaroyl alcohol, 4-hydroxy-cinnamyl alcohol, bmse000592, bmse010083, bmse010287, COUMARYL ALCOHOL, P-, SCHEMBL221967, CHEMBL109034, 3-(4-Hydroxyphenyl)-1-propane, CHEBI:28386, HY-N3102A, DTXSID50895024, MCC1870, HMS1547L14, HY-N3102, ZINC01529484, AKOS006278806, 4-[(E)-3-hydroxy-1-propenyl]phenol, MS-2010, DA-69160, 4-[(1E)-3-Hydroxy-1-propenyl]phenol #, CS-0023227, CS-0255024, A11786, C02646, EN300-221926, EN300-702603, Q420084, Q27103667, Z2235811101 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| 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/C=C/cccccc6))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Cinnamyl alcohols |
| Description | 4-coumaryl alcohol, also known as 4-hydroxycinnamyl alcohol or 4-coumaric acid, (E)-isomer, is a member of the class of compounds known as cinnamyl alcohols. Cinnamyl alcohols are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 4-coumaryl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-coumaryl alcohol can be synthesized from (E)-cinnamyl alcohol. 4-coumaryl alcohol is also a parent compound for other transformation products, including but not limited to, trans-coumaryl acetate, p-hydroxyphenyl lignin, and 4-hydroxy cinnamyl alcohol diacetate. 4-coumaryl alcohol can be found in a number of food items such as lemon balm, ginseng, red raspberry, and feijoa, which makes 4-coumaryl alcohol a potential biomarker for the consumption of these food products. 4-coumaryl alcohol can be found primarily in human testes tissue. Paracoumaryl alcohol, also called p-coumaryl alcohol, 4-coumaryl alcohol, 4-hydroxycinnamyl alcohol, or 4-(3-hydroxy-1-propenyl)phenol, is a phytochemical, one of the monolignols. It is synthesized via the phenylpropanoid biochemical pathway. When polymerized, p-coumaryl alcohol forms lignin or lignans . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 124.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22079, P30041, P05164, P11678, O00204, P22309, P0DMM9, n.a. |
| Iupac Name | 4-[(E)-3-hydroxyprop-1-enyl]phenol |
| Prediction Hob | 1.0 |
| Class | Cinnamyl alcohols |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTNLHDGQWUGONS-OWOJBTEDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -0.713 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.295 |
| Synonyms | (E)-4-Coumaryl alcohol, 4-Hydroxycinnamyl alcohol, p-Coumaryl alcohol, 3-(4-Hydroxyphenyl)-1-propane, 3-OHPP, 4-Coumarinol, 4-Hydroxy-2H-1-benzopyran-2-one, 4-Hydroxy-2H-chromen-2-one, 4-Hydroxycoumarin, 4-Hydroxycoumarine, Benzotetronate, Benzotetronic acid, Hydroxy coumarin, trans-3-(4'-Hydroxyphenyl)-2-propenoic acid, trans-HPPA, p-Hydroxycinnamic acid, Para-coumaric acid, 4-Coumaric acid, (E)-isomer, 4-Hydroxycinnamic acid, p-Coumaric acid, 4-Coumaric acid, (E)-4-Coumaroyl alcohol, (E)-p-Coumaryl alcohol, 3-(p-Hydroxyphenyl)-2-propen-1-ol, 4-(3-Hydroxy-1-propen-1-yl)phenol, 4-Coumaryl alcohol, 4-Hydroxycinnamic alcohol, 4-[(1E)-3-Hydroxy-1-propenyl]phenol, Paracoumaryl alcohol, p-Coumaric alcohol, p-Cumaric alcohol, p-Hydroxycinnamic alcohol, p-Hydroxycinnamyl alcohol, trans-p-Coumaryl alcohol, p-coumaryl alcohol |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C, cO |
| Compound Name | p-Coumaryl alcohol |
| 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 | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8743337636363633 |
| Inchi | InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ |
| Smiles | C1=CC(=CC=C1/C=C/CO)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamyl alcohols |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095 - 6. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all