4-Galloylchlorogenic acid
PubChem CID: 10929258
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| Compound Synonyms | 4-Galloylchlorogenic acid, 4-O-galloylchlorogenic acid, 48W86P70I0, UNII-48W86P70I0, 574747-59-4, Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,6-dihydroxycyclohexyl ester, Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,6-dihydroxycyclohexyl ester, CHEMBL458307, Q27259187 |
|---|---|
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JODSXMBDAMZIDL-HXYPBPKPSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -1.774 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.218 |
| Compound Name | 4-Galloylchlorogenic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 506.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1646458666666675 |
| Inchi | InChI=1S/C23H22O13/c24-12-3-1-10(5-13(12)25)2-4-18(29)35-17-9-23(34,22(32)33)8-16(28)20(17)36-21(31)11-6-14(26)19(30)15(27)7-11/h1-7,16-17,20,24-28,30,34H,8-9H2,(H,32,33)/b4-2+/t16-,17-,20-,23+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Grisolleoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Uvaria Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zephyranthes Sulphurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all