Methyl Sinapate
PubChem CID: 5321318
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl sinapate, 20733-94-2, Methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)acrylate, Antithiamine factor, methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, methyl ester, bmse000589, 3,5-Dimethoxy-4-hydroxy cinnamic acid methyl ester, methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylate, methyl (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate, Methyl (E)-sinapate, AC1NT0EV, methylsinapate, Methyl-sinapate, methyl sinapinate, sinapic acid methyl ester, bmse010221, CHEMBL146713, SCHEMBL9908304, CHEBI:194845, JHLPYWLKSLVYOI-SNAWJCMRSA-N, HY-N3265, MFCD00210467, AKOS015999011, AKOS040760554, FM67295, Methyl 4-hydroxy-3,5-dimethoxycinnamate, 42041-51-0, BS-22030, DB-343443, methyl (3,5-dimethoxy-4-hydroxy)cinnamate, CS-0023746, Y14683, EN300-7409441, Cinnamic acid, 4-hydroxy-3,5-dimethoxy-, methyl ester, Methyl 3,5-dimethoxy-4-hydroxycinnamate, 3,5-Dimethoxy-4-hydroxycinnamic acid methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COC=O)/C=C/cccOC))ccc6)OC)))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199 |
| Iupac Name | methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHLPYWLKSLVYOI-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.638 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.142 |
| Synonyms | me-sinapate, methyl sinapate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Methyl Sinapate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 238.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.375958270588235 |
| Inchi | InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/4323006 - 4. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all