7-Methoxy-2H-1,3-benzodioxole-5-carboxylic acid
PubChem CID: 607309
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 526-34-1, 7-Methoxy-1,3-benzodioxide-5-carboxylic acid, 7-Methoxy-1,3-benzodioxole-5-carboxylic acid, 7-METHOXY-2H-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID, 7-methoxybenzo[d][1,3]dioxole-5-carboxylic acid, RRP636WWT7, 1,3-Benzodioxole-5-carboxylic acid, 7-methoxy-, 3-METHOXY-4,5-METHYLENEDIOXYBENZOIC ACID, UNII-RRP636WWT7, 7-Methoxy-piperonylic acid, Myristicinsaure, Myristicic acid, Myristicin acid, 7-Methoxy-1,3-Benzodioxole-5-carboxylicacid, 5-Methoxypiperonylic acid, 7-Methoxy-piperonylicacid, SCHEMBL4938172, DTXSID60345823, TQP0783, CHEBI:173960, AAA52634, BBL030466, MFCD06203628, STK787929, AKOS000426780, AB23203, NCGC00330666-01, 3,4-Methylenedioxy-5-methoxybenzoic acid, AC-13928, SY309802, VS-09826, DB-071562, 7-methoxy-1,3-dioxaindane-5-carboxylic acid, A18845, 7-Methoxy-1,3-benzodioxole-5-carboxylic acid #, AB01325082-02, EN300-2807300, Z1198166711, 7-Methoxy-1,3-benzodioxole-5-carboxylic acid, AldrichCPR |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6OCO5))))))C=O)O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-1,3-benzodioxole-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOHAPDDBNAPPIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.455 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.482 |
| Synonyms | 3-Methoxy-4,5-methylenedioxybenzoate, 5-Methoxypiperonylic acid, Myristicic acid, Myristicin acid, 7-Methoxy-2H-1,3-benzodioxole-5-carboxylate, me ether-3-hydroxy-4,5-methylenedioxybenzoic acid, myristicic acid |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cC(=O)O, cOC |
| Compound Name | 7-Methoxy-2H-1,3-benzodioxole-5-carboxylic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 196.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.016222457142857 |
| Inchi | InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11) |
| Smiles | COC1=CC(=CC2=C1OCO2)C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gallic acid and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Undulifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Asteriscus Aquaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cassine Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Charpentiera Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Subavenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Croton Montevidensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Datisca Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dioscorea Olfersiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Fagus Fusca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Helichrysum Auriceps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Hubertia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hymenidium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ligustrum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Lotus Ucrainicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Myristica Cagayanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Phebalium Dentatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Phyllanthus Oligospermus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Polygonum Flaccidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Pseudowintera Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Quercus Imbricaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Scrophularia Koelzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Solanum Andigena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Spiracantha Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Tylophora Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all