Methyl 3,5-Dihydroxy-4-Methoxybenzoate
PubChem CID: 5319726
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| Compound Synonyms | methyl 3,5-dihydroxy-4-methoxybenzoate, 24093-81-0, (4'-O-methyl)methyl gallate, MFCD00017195, DTXSID20415758, 3,5-Dihydroxy-4-methoxybenzoic acid methyl ester, Methyl-4-O-methylgallate, CHEMBL491990, SCHEMBL2728130, DTXCID90366607, AKOS006283782, methyl3,5-dihydroxy-4-methoxybenzoate, AS-59139, SY056516, DS-001059, CS-0181788, M2794, T72134, Benzoic acid,3,5-dihydroxy-4-methoxy,methyl ester, 811-111-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)cccO)ccc6)O))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,5-dihydroxy-4-methoxybenzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUGIJIFASYORQN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.727 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.396 |
| Synonyms | methyl 3,5-dihydroxy-4-methoxybenzoate, methyl-3,5-dihydroxy-4-methoxy benzoate |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | Methyl 3,5-Dihydroxy-4-Methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 198.17 |
| 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 | -1.9375216571428568 |
| Inchi | InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1O)C(=O)OC)O |
| 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 Chrysosplenium Grayanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all