2-Propenoic acid, 3-(4-hydroxyphenyl)-, 2,3-dihydroxypropyl ester, (E)-
PubChem CID: 5319874
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-o-p-coumaroylglycerol, 106055-11-2, 1-O-trans-p-Coumaroylglycerol, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, 2,3-dihydroxypropyl ester, (E)-, 2,3-Dihydroxypropyl (E)-3-(4-hydroxyphenyl)acrylate, Glyceryl p-coumarate, 1-o-coumaroylglycerol, 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, YUQSZTOOHLGKGG-ZZXKWVIFSA-N, AKOS040763035, CS-0203833, F92959, (S)-(+)-1-(p-Hydroxy-trans-cinnamoyl)-glycerol, (E)-2,3-dihydroxypropyl 3-(4-hydroxyphenyl)acrylate, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, 2,3-dihydroxypropyl ester, (2E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OCCCOC=O)/C=C/cccccc6))O))))))))))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol can be found in corn, which makes (s)-(+)-1-(p-hydroxy-trans-cinnamoyl)-glycerol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUQSZTOOHLGKGG-ZZXKWVIFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.192 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.525 |
| Synonyms | 1-P-HYDROXY-TRANS-CINNAMOYL)-GLYCEROL, 1-o-trans-p-coumaroyl glycerol |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cO |
| Compound Name | 2-Propenoic acid, 3-(4-hydroxyphenyl)-, 2,3-dihydroxypropyl ester, (E)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 238.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5224582705882348 |
| Inchi | InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OCC(CO)O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumaric acid esters |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all