Methyl 3,4,5-trimethoxycinnamate
PubChem CID: 735846
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| Compound Synonyms | Methyl 3,4,5-trimethoxycinnamate, 20329-96-8, 7560-49-8, methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate, 3,4,5-Trimethoxybenzeneacrylic acid methyl ester, methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester, (2E)-, CHEBI:86898, Cinnamic acid, 3,4,5-trimethoxy-, methyl ester, DTXSID001289631, Methyl trans-3-(3,4,5-trimethoxyphenyl)acrylate, methyl-3,4,5-trimethoxy cinnamate, NSC648088, Methyl (E)-3,4,5-trimethoxycinnamate, Methyl 3-(3,4,5-trimethoxyphenyl)acrylate, Methyl 3,4,5-Trimethoxycinnamate (>85%), Methyl 3,4,5-trimethyoxycinnamate, MFCD03614740, (E)-Methyl 3,4,5-trimethoxycinnamate, Methyl trans-3,4,5-trimethoxycinnamate, 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester, bmse010223, Methyl 3-(3,4,5-trimethoxyphenyl)-2-propenoate, NSC 648088, SCHEMBL2433925, CHEMBL1991500, HY-N3289A, DTXCID501720252, HY-N3289, methyl (3,4,5-trimethoxy)cinnamate, AKOS003307574, CCG-214455, FM70502, MS-8964, NSC-648088, DA-65395, 3,4,5-trimethoxycinnamic acid methyl ester, CS-0023816, PK04_181140, (E)-Methyl3-(3,4,5-trimethoxyphenyl)acrylate, H10856, Methyl ester of 3,4,5-Trimethoxycinnamic acid, (E)-Methyl 3-(3,4,5-trimethoxyphenyl)acrylate, EN300-1588614, (E)-methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate, Q27159282, Methyl (2E)-3-(3,4,5-trimethoxyphenyl)-2-propenoate #, 2-Propenoic acid,3-(3,4,5-trimethoxyphenyl)-,methyl ester,(2E)-, 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester, trans, 3,4,5-Trimethoxycinnamic acid methyl ester, Methyl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate, 672-252-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| 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)))OC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Isolated from Piper longum (long pepper) and other plant subspecies Methyl 3,4,5-trimethoxycinnamate is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLXHCGFNNUQTEY-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.964 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 2.363 |
| Synonyms | Methyl 3,4,5-trimethoxycinnamate, 3,4,5-Trimethoxycinnamic acid methyl ester, 3,4,5-Trimethoxycinnamate methyl ester, Methyl 3,4,5-trimethoxycinnamic acid, Methyl-3,4,5-trimethoxy cinnamic acid, methyl 3,4,5-trimethoxy-cinnamate, methyl 3,4,5-trimethoxycinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cOC |
| Compound Name | Methyl 3,4,5-trimethoxycinnamate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| 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 | -2.558815866666666 |
| Inchi | InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+ |
| Smiles | COC1=CC(=CC(=C1OC)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 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Couroupita Guianensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all