3,4,5-Tri-O-galloylquinic acid
PubChem CID: 127406
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| Compound Synonyms | 3,4,5-Tri-O-galloylquinic acid, Gal 3, 99745-62-7, CHEMBL310527, TGQA, 3,4,5-GQA, NSC692283, 94414-04-7, (3r,5r)-1-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid, 3,5-tri-O-galloylquinic acid, SCHEMBL21176638, SCHEMBL21191607, DTXSID40912512, CHEBI:232370, BDBM50469576, NSC-692283, (3R,5R)-1-Hydroxy-3,4,5-tris(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid, Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-5-hydroxy-1,2,3-cyclohexanetriyl ester, (1alpha,3alpha,4alpha,5beta)-, Q10859487, 1-hydroxy-3,4,5-tri(3,4,5-trihydroxyphenylcarbonyloxy)-1-cyclohexanecarboxylic acid, Benzoic acid, 3,4,5-trihydroxy-, (1R,2a,3R,5a)-5-carboxy-5-hydroxy-1,2,3-cyclohexanetriyl ester, rel- |
|---|---|
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C28H24O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEOHIPMSHPWYAQ-IOALSNHGSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.474 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.957 |
| Compound Name | 3,4,5-Tri-O-galloylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.096 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 648.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.202053617391307 |
| Inchi | InChI=1S/C28H24O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23,29-37,43H,7-8H2,(H,41,42)/t18-,19-,23?,28?/m1/s1 |
| Smiles | C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chrysothamnus Parryi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dicoma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Digitalis Isabelliana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ekebergia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Geranium Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pteris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients