6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium
PubChem CID: 5315162
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| Compound Synonyms | 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium, 4-[2-[4-(hydroxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol, 15794-93-1, 4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium, 4-(2-(4-(hydroxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta(c)pyridin-2-ium-2-yl)ethyl)phenol, 4-(hydroxymethyl)-2-(2-(4-hydroxyphenyl)ethyl)-7-methyl-5H,6H,7H-cyclopenta(c)pyridin-2-ium, CHEBI:143035 |
|---|---|
| Topological Polar Surface Area | 44.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Description | Minor alkaloid from the roots of Valeriana officinalis (valerian). 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium is found in tea, fats and oils, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-[4-(hydroxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C18H22NO2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLWXLZKPQFKGJS-UHFFFAOYSA-O |
| Fcsp3 | 0.3888888888888889 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.165 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 284.165 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 284.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5260069428571423 |
| Inchi | InChI=1S/C18H21NO2/c1-13-2-7-17-15(12-20)10-19(11-18(13)17)9-8-14-3-5-16(21)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3/p+1 |
| Smiles | CC1CCC2=C1C=[N+](C=C2CO)CCC3=CC=C(C=C3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients