Caffeic acid 3,4-Dihydroxyphenethyl ester
PubChem CID: 637829
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| Compound Synonyms | Teucrol, Caffeic acid 3,4-Dihydroxyphenethyl ester, CHEMBL1088583, 2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 329685-54-3, 2-propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2E)-, 9'-Decarboxyrosmarinic acid, SCHEMBL12246693, 3-(3,4-Dihydroxy-phenyl)-acrylic acid 2-(3,4-dihydroxy-phenyl)-ethyl ester, CCHKZGVRIOKSEE-ZZXKWVIFSA-N, DTXSID801155400, BDBM50276915, 3,4-Dihydroxy-beta-phenylethyl caffeate, caffeic acid 3,4-dihydroxy-phenethyl ester, 2-(3,4-dihydroxyphenyl)ethyl trans-caffeoate, 2-(3,4-dihydroxyphenyl)ethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate, 2-(3,4-Dihydroxyphenyl)ethyl (2E)-3-(3,4-dihydroxyphenyl)-2-propenoate, InChI=1/C17H16O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-6,9-10,18-21H,7-8H2/b6-3 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P05067 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT78 |
| Xlogp | 3.5 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCHKZGVRIOKSEE-ZZXKWVIFSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -2.632 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.982 |
| Compound Name | Caffeic acid 3,4-Dihydroxyphenethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9584027565217395 |
| Inchi | InChI=1S/C17H16O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-6,9-10,18-21H,7-8H2/b6-3+ |
| Smiles | C1=CC(=C(C=C1CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Teucrium Pilosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all