Methyl ferulate
PubChem CID: 5357283
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl ferulate, Ferulic acid methyl ester, 2309-07-1, methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate, 22329-76-6, methyl 4-hydroxy-3-methoxycinnamate, trans-methylferulate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, Ferulic acid methylester, trans-Ferulic acid methyl ester, methyl trans-ferulate, CHEBI:67379, Methyl ferulate, (E)-, Y98BUA66RX, CINNAMIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER, methyl (E)-4-hydroxy-3-methoxycinnamate, methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, NSC 74548, NSC-74548, UNII-Y98BUA66RX, Methyl 4'-hydroxy-3'-methoxycinnamate, BRN 2731141, methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL32969, methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, AI3-23713, 2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2E)-, Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate, MFCD00017208, (E)-Methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate, 4-10-00-01779 (Beilstein Handbook Reference), methyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate, bmse000609, bmse010229, (E)-Ferulic acid methyl ester, ALBB-026142, NSC74548, BDBM50236705, s5451, STK665368, AKOS003404666, AKOS025310509, CCG-266639, CS-W019429, FM33217, GS-3694, HY-W018643, BS-48861, DA-55389, FM133555, EN300-28623, 4-hydroxy-3-methoxy-cinnamic acid methyl ester, O11884, (E)-4-hydroxy-3-methoxycinnamic acid methyl ester, (E)4-hydroxy-3-methoxycinnamic acid methyl ester, methyl(E)-3-(4-hydroxy-3-methoxyphenyl)acrylate, Q27135838, Z18704892, Methyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, methyl(2e)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate #, methyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate, 2-Propenoic acid, (2E)-hydroxy-3-methoxyphenyl)-methyl ester, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid methyl ester, methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| 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/cccccc6)OC)))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199, n.a., P34913 |
| Iupac Name | methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT862 |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUJXJFHANFIVKH-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.16 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.587 |
| Synonyms | methyl ferulate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Methyl ferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| 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 | -2.3221205999999994 |
| Inchi | InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC)O |
| 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 Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17019936 - 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 Pinus Roxburghii (Plant) Rel Props:Reference:ISBN:9788172362461 - 9. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12934645 - 13. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all