Sinapyl alcohol
PubChem CID: 5280507
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| Compound Synonyms | Sinapyl alcohol, 537-33-7, Sinapoyl alcohol, Sinapic alcohol, 4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol, trans-sinapyl alcohol, 20675-96-1, 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol, 8O6NO04SMV, 4-Hydroxy-3,5-dimethoxycinnamyl alcohol, SINAPYL-ALCOHOL, Sinapyl alcohol, (E), 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol, Sinapyl Alcohol (>85%), (E)-4-(3-Hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol, CHEBI:28813, CHEBI:64557, 2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl), (E)-, (E)-Sinapyl alcohol, UNII-8O6NO04SMV, Sinapyl alcohol(e), MFCD00192441, (E)-sinapoyl alcohol, ST069367, bmse000612, bmse010286, SCHEMBL807443, CHEMBL1800816, Sinapyl alcohol, sinapoyl alcohol, DTXSID501314695, AKOS015966876, HY-W109812, Sinapyl alcohol, technical grade, 80%, 3,5-Dimethoxy-4-hydroxycinnamyl alcohol, 4-hydroxy-3,5-dimethoxy cinnamyl alcohol, AS-76705, DA-77852, FS137914, CS-0163319, CS-0369210, 4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenol, C02325, D94780, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy-Phenol, EN300-1866966, Q418975, (E)-4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenol, Phenol, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy-, (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-Propen-1-ol, Phenol, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy-, (E)-, Phenol, 4-[(1E)-3-hydroxy-1-propenyl]-2,6-dimethoxy-, 2-Propen-1-ol, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-, 2EC125E6-3813-49EE-903E-5730561A1B09, Phenol, 4-((1E)-3-hydroxy-1-propen-1-yl)-2,6-dimethoxy-, 664-272-8, InChI=1/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC/C=C/cccOC))ccc6)OC)))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenols |
| Description | Sinapyl alcohol, also known as 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy-phenol or 4-hydroxy-3,5-dimethoxycinnamyl alcohol, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Sinapyl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Sinapyl alcohol can be found in a number of food items such as ginseng, endive, sea-buckthornberry, and white cabbage, which makes sinapyl alcohol a potential biomarker for the consumption of these food products. Sinapyl alcohol is an organic compound structurally related to cinnamic acid. It is biosynthetized via the phenylpropanoid biochemical pathway, its immediate precursor being sinapaldehyde. This phytochemical is one of the monolignols, which are precursor to lignin or lignans. It is also a biosynthetic precursor to various stilbenoids and coumarins . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P30041, n.a. |
| Iupac Name | 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.3 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZFOPEXOUVTGJS-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.796 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.283 |
| Synonyms | (e)-Sinapoyl alcohol, Sinapoyl alcohol, (e)-Sinapyl alcohol, (e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propen-1-ol, 4-(3-Hydroxy-1-propenyl)-2,6-dimethoxy-phenol, 4-(3-Hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol, 4-Hydroxy-3,5-dimethoxycinnamyl alcohol, Sinapic alcohol, Sinapyl alcohol(e), Sinapyl-alcohol, Sinapyl alcohol, trans-Sinapoyl alcohol, sinapyl alcohol |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C, cO, cOC |
| Compound Name | Sinapyl alcohol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9755197999999998 |
| Inchi | InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/CO |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Urtica Cannabina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all