Veratric Acid
PubChem CID: 7121
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| Compound Synonyms | 3,4-Dimethoxybenzoic acid, VERATRIC ACID, 93-07-2, Benzoic acid, 3,4-dimethoxy-, Dimethylprotocatechuic acid, Veratrylic acid, Veratrumenoic acid, 3,4-Dimethylprotocatechuic acid, 3,4-Dimethoxy-benzoic acid, MFCD00002500, NSC 7721, CHEBI:296881, 3,4-Dimethoxybenzoic acid (Veratric acid), EINECS 202-215-7, BRN 0518285, 1YY04E7RR4, NSC-7721, VERATRIC ACID [MI], CHEMBL118903, DTXSID6059077, EC 202-215-7, 3,?4-?Dimethoxybenzoic Acid (Veratric Acid), MEBEVERINE HYDROCHLORIDE IMPURITY D [EP IMPURITY], 3,4-Dimethoxybenzoicacid, MEBEVERINE HYDROCHLORIDE IMPURITY D (EP IMPURITY), UNII-1YY04E7RR4, 3,4-Dimethoxybenzoic Acid, Mebeverine Hydrochloride Imp. D (Pharmeuropa), Veratric Acid, Mebeverine Hydrochloride Impurity D, Mebeverine Impurity D, TWO, Spectrum_000512, 3,4dimethoxybenzoic acid, Spectrum2_001082, Spectrum3_001774, Spectrum4_001582, Spectrum5_000264, 3,4 dimethoxybenzoic acid, 3,4-dimethoxybenzoic-acid, 3,4dimethoxy benzoic acid, bmse010207, Epitope ID:119695, 3,4-Dimethoxy benzoic acid, Benzoic acid, 3,4dimethoxy, BSPBio_003267, KBioGR_002164, KBioSS_000992, SPECTRUM212140, VERATRIC ACID [INCI], MLS002207141, SCHEMBL114848, 3,4Dimethylprotocatechuic acid, SPBio_001124, 3,4-bis(methyloxy)benzoic acid, DTXCID7048827, KBio2_000992, KBio2_003560, KBio2_006128, KBio3_002768, NSC7721, Protocatechuic Acid Dimethyl Ether, HY-N2007, BBL025942, BDBM50336487, CCG-39276, STK397279, 3,4-Dimethoxybenzoic acid, >=99%, AKOS000119433, BS-3989, FV28690, SDCCGMLS-0066972.P001, NCGC00095539-01, NCGC00095539-02, AC-10246, SMR000112092, SY010549, CS-0018327, D0631, NS00004303, EN300-20508, D71090, AP-163/40806830, Q425928, SR-05000002417, SR-05000002417-1, BRD-K14520048-001-02-6, BRD-K14520048-001-04-2, F2191-0107, Z104478452, 3,4-Dimethoxybenzoic acid, Dimethylprotocatechuic acid, NSC 7721, 202-215-7 |
|---|---|
| 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, Simple phenolic acids |
| Deep Smiles | COcccccc6OC)))))C=O)O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 3,4-dimethoxybenzoic acid, also known as veratric acid or 3,4-dimethylprotocatechuic acid, belongs to P-methoxybenzoic acids and derivatives class of compounds. Those are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 3,4-dimethoxybenzoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3,4-dimethoxybenzoic acid can be synthesized from benzoic acid. 3,4-dimethoxybenzoic acid is also a parent compound for other transformation products, including but not limited to, 3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one, 3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one, and 3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one. 3,4-dimethoxybenzoic acid can be found in coriander and olive, which makes 3,4-dimethoxybenzoic acid a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51580, P00915, P00918, Q16790, O43570, P84022, P22748, P23280, n.a., Q9ULX7, P43166, Q9NPD5, Q9Y6L6, O42713, P59534 |
| Iupac Name | 3,4-dimethoxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT2230, NPT947, NPT233, NPT948, NPT949, NPT1062, NPT1063, NPT954, NPT955 |
| Xlogp | 1.6 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAUAQNGYDSHRET-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.264 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.754 |
| Synonyms | 3,4-Dimethoxy-benzoic acid, 3,4-Dimethylprotocatechuic acid, Benzoic acid, 3,4-dimethoxy-, Dimethylprotocatechuic acid, Veratric acid, Veratrumenoic acid, Veratrylic acid, 3,4-Dimethylprotocatechuate, Dimethylprotocatechuate, Veratrate, Veratrumenoate, Veratrylate, 3,4-Dimethoxybenzoate, Veratric acid, potassium salt, Veratric acid, sodium salt, Veratric acid, sodium salt, (11)C-labeled, 3,4-Dimethoxybenzoic acid, 3,4-dimethoxy-benzoic-acid, 3,4-dimethoxybenzoic acid, veratric acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cOC |
| Compound Name | Veratric Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1273234615384613 |
| Inchi | InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) |
| Smiles | COC1=C(C=C(C=C1)C(=O)O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | P-methoxybenzoic acids and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Gmelinii (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Delphinium Trifoliolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12776552 - 19. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 21. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Tecomella Undulata (Plant) Rel Props:Reference:ISBN:9788185042084 - 24. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Trollius Macropetalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Reference:ISBN:9788185042084