Methyl 3,4,5-trimethoxybenzoate
PubChem CID: 15956
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| Compound Synonyms | Methyl 3,4,5-trimethoxybenzoate, 1916-07-0, Trimethylgallic acid methyl ester, Methyl tri-O-methylgallate, 3,4,5-Trimethoxybenzoic acid methyl ester, BENZOIC ACID, 3,4,5-TRIMETHOXY-, METHYL ESTER, Methyl EudesMate, 3,4,5-Trimethoxybenzoic acid, methyl ester, methyl 3,4,5-trimethoxy-d9-benzoate, QFP1LSC7TK, UNII-QFP1LSC7TK, EINECS 217-629-3, NSC 16955, BRN 2218156, 1182838-07-8, AI3-21154, NSC-16955, Methyl gallate trimethyl ether, DTXSID0062058, 4-10-00-01999 (Beilstein Handbook Reference), TRIMETHOPRIM IMPURITY H [EP IMPURITY], TRIMEBUTINE MALEATE IMPURITY C [EP IMPURITY], Methyl 3,4,5-trimethoxy benzoate, TRIMETHOPRIM IMPURITY H (EP IMPURITY), TRIMEBUTINE MALEATE IMPURITY C (EP IMPURITY), Trimebutine Imp. C (EP), Trimethoprim Imp. H (EP), Methyl 3,4,5-Trimethoxybenzoate, Trimebutine Maleate Impurity C, Trimethoprim Impurity H, MFCD00008431, Trimethylgallicacidmethylester, Methyl 3,5-trimethoxybenzoate, SCHEMBL211747, CHEMBL1651039, DTXCID8036021, CHEBI:192678, BCP18705, HY-N2044, NSC16955, BBL009653, Methyl 3,4,5-trimethoxybenzoic acid, s3863, STK401656, AKOS003283901, CCG-266765, FM25405, 3,5-Trimethoxybenzoic acid methyl ester, Methyl 3,4,5-trimethoxybenzoate, 98%, 3,5-Trimethoxybenzoic acid, methyl ester, AC-11227, AC-34705, AS-60488, DA-58738, Benzoic acid,4,5-trimethoxy-, methyl ester, CS-0018534, NS00026249, T1092, D70529, EN300-1228933, AC-907/25014289, AF-684/30328043, Q27287238, Z18364264, F0001-0689, 3,4,5-Trimethoxybenzoic acid methyl ester, Methyl eudesmate, Methyl gallate trimethyl ether, 217-629-3 |
|---|---|
| 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 | Simple phenolic acids |
| Deep Smiles | COC=O)cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 3,4,5-trimethoxybenzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KACHFMOHOPLTNX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.941 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.645 |
| Synonyms | methyl 3,4,5-trimethoxybenzoate, methyl tri-o-methylgallate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC |
| Compound Name | Methyl 3,4,5-trimethoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3115135999999996 |
| Inchi | InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Acer Rubrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heracleum Canescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pterolobium Hexapetalum (Plant) Rel Props:Reference:ISBN:9788185042138