4-O-Galloylquinic acid
PubChem CID: 475263
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| Compound Synonyms | 4-O-Galloylquinic acid, 4-Galloylquinic acid, 110170-37-1, CHEMBL39744, (3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid, HY-N8592, BDBM50469566, AKOS040761136, FS-8014, DA-60354, CS-0148677, F86500, (3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-cyclohexanecarboxylic acid, (3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid, 3,4,5-Trihydroxy-benzoic acid (2R,6R)-4-carboxy-2,4,6-trihydroxy-cyclohexyl ester, (1S,3R,4S,5R)-1,3,5-Trihydroxy-4-((3,4,5-trihydroxybenzoyl)oxy)cyclohexane-1-carboxylic acid, (1S,3R,4S,5R)-1,3,5-Trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C14H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGYBSNRRBNHPNK-LPSXRXAPSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.184 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.102 |
| Compound Name | 4-O-Galloylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 344.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1331863999999998 |
| Inchi | InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11?,14?/m1/s1 |
| Smiles | C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O |
| Nring | 2.0 |
| 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 Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Geranium Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pteris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients