Digallic Acid
PubChem CID: 341
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| Compound Synonyms | Digallic acid, 536-08-3, m-Digallic acid, m-Galloylgallic acid, Gallic acid 3-monogallate, m-Galloyl gallic acid, 3-Galloyl gallic acid, Gallic acid, 3-gallate, NSC 59263, NSC-59263, 3,4-Dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoic acid, UNII-404KO0584X, CHEBI:30814, EINECS 208-624-7, gallic acid 5,6-dihydroxy-3-carboxyphenyl ester, DIGALLIC ACID, M-, 404KO0584X, DIGALLIC ACID [MI], 5,6-Dihydroxy-3-carboxyphenyl ester of gallic acid, BRN 2177723, 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid, 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid, CHEMBL366356, 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid, DTXSID50871747, 3-10-00-02086 (Beilstein Handbook Reference), NSC59263, Benzoic acid, 3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)-, 4,5-DIHYDROXYBENZOIC ACID MONOGALLATE, Digallussaure, Benzoic acid, 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]-, 3-galloyloxy-4,5-dihydroxy-benzoic acid, DIGALLIC ACID, META, NCIOpen2_007819, SCHEMBL39415, DTXCID60819377, COVFEVWNJUOYRL-UHFFFAOYSA-N, BCP32287, BDBM50056937, AKOS040751568, DISCONTINUED. Please see D445080, NS00043027, C01572, G91394, Q4140499, 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoic acid, Benzoic acid,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]-, m-Digallic acid, Gallic acid 3-monogallate, m-Galloylgallic acid, Benzoic acid, 3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Depsides |
| Deep Smiles | O=CcccO)ccc6)O))O)))))Occcccc6O))O)))C=O)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Depsides and depsidones |
| Description | Digallic acid is a polyphenolic compound found in Pistacia lentiscus. Digallic acid is also present in the molecule of tannic acid. Digalloyl esters involve either -meta or -para depside bonds. [Wikipedia] |
| Scaffold Graph Node Level | OC(OC1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1, P89582, P09884, P06746, P58335 |
| Iupac Name | 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT2215, NPT59 |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O9 |
| Scaffold Graph Node Bond Level | O=C(Oc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COVFEVWNJUOYRL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.54 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.328 |
| Synonyms | Digallic acid, Gallic acid 3-monogallate, m-Digallic acid, digallic-acid, m-digallic acid, m-digallic-acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO, cOC(c)=O |
| Compound Name | Digallic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.032 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 322.22 |
| 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 | -2.6402819565217395 |
| Inchi | InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21) |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acacia Farnesiana (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Acacia Nilotica (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9788172360818 - 5. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Centaurea Squarrosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Reference:ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Litsea Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1445648 - 13. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 14. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 16. Outgoing r'ship
FOUND_INto/from Rhus Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rhus Punjabensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Vachellia Nilotica (Plant) Rel Props:Source_db:npass_chem_all