Dehydrodigallic acid
PubChem CID: 14057208
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| Compound Synonyms | Dehydrodigallic acid, 2-(5-Carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | Occcccc6O))Occcccc6O))O))O)))C=O)O)))))))C=O)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O10 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFTJIVPLVDDULX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.139 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.446 |
| Synonyms | dehydrodigallic acid, dehydrodigallic-acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO, cOc |
| Compound Name | Dehydrodigallic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.027 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 338.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5028888 |
| Inchi | InChI=1S/C14H10O10/c15-6-1-4(13(20)21)2-8(9(6)17)24-12-5(14(22)23)3-7(16)10(18)11(12)19/h1-3,15-19H,(H,20,21)(H,22,23) |
| Smiles | C1=C(C=C(C(=C1O)O)OC2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Alphitonia Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arisarum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Castanea Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Officinarum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Geranium Pratense (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 7. Outgoing r'ship
FOUND_INto/from Glossocalyx Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Helianthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Indigofera Linnaei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Quercus Gilva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Reaumuria Mucronata (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Syringa Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19530447