2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 12443412
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FQVNMXZPGWLUFZ-VMPITWQZSA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (-)-thesinine, Thesinine |
| Heavy Atom Count | 21.0 |
| Compound Name | 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Description | Thesinine 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. Thesinine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Thesinine can be found in borage, which makes thesinine a potential biomarker for the consumption of this food product. Thesinine is a pyrrolizidine alkaloid first isolated from Thesium minkwitzianum from which it derives its name. It is also found in the flowers and seeds of borage . |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.152 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.35 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.285954371428571 |
| Inchi | InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+ |
| Smiles | C1CC2C(CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C17H21NO3 |
- 1. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all