Prenyl caffeate
PubChem CID: 5281790
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| Compound Synonyms | Prenyl caffeate, 118971-61-2, Caffeic acid 1,1-dimethylallyl ester, 3-Methyl-2-butenyl caffeate, Isoprenyl caffeate, 1,1-Dimethylallyl caffeic acid ester, 1,1-Dacae, Prenyl cis-caffeate, 100884-13-7, CHEBI:8393, 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester, 3-Methylbut-2-En-1-Yl (2e)-3-(3,4-Dihydroxyphenyl)prop-2-Enoate, Prenyl cafeate, 3-methylbut-2-enyl caffeate, CHEMBL471184, SCHEMBL14461142, KAFFEESA URE-1,1-DIMETHYLALLYLESTER >95% (HPLC), BDBM50030893, DB-257534, Q27108066, Caffeic acid 1,1-dimethylallyl ester, analytical standard, (2E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid 3-methyl-2-buten-1-yl ester, 2-Propenoic acid,3-(3,4-dihydroxyphenyl)-,3-methyl-2-buten-1-yl ester,(2E)- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Description | Constituent of Populus subspecies |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02766 |
| Iupac Name | 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT77 |
| Xlogp | 3.0 |
| Molecular Formula | C14H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TTYOHMFLCXENHR-GQCTYLIASA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.906 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.446 |
| Synonyms | 1,1-Dimethylallyl caffeic acid ester, 3-Methyl-2-butenyl caffeate, Cinnamic acid, 3,4-dihydroxy-, 3-methyl-2-butenyl ester, Isoprenyl caffeate, Prenyl caffeate, Prenyl trans-caffeate |
| Compound Name | Prenyl caffeate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1733902666666665 |
| Inchi | InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+ |
| Smiles | CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all