Methyl 4-O-galloylchlorogenate
PubChem CID: 10951440
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| Compound Synonyms | methyl 4-O-galloylchlorogenate, H8UKK3KS79, 574747-58-3, (1R,2R,4S,6R)-2-(((2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester, Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester, UNII-H8UKK3KS79, CHEMBL459400 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,4S,6R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,6-dihydroxy-4-methoxycarbonylcyclohexyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C24H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMLJFBIJZLTOFL-IVBQVISXSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -2.079 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.384 |
| Compound Name | Methyl 4-O-galloylchlorogenate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 520.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.386846600000001 |
| Inchi | InChI=1S/C24H24O13/c1-35-23(33)24(34)9-17(29)21(37-22(32)12-7-15(27)20(31)16(28)8-12)18(10-24)36-19(30)5-3-11-2-4-13(25)14(26)6-11/h2-8,17-18,21,25-29,31,34H,9-10H2,1H3/b5-3+/t17-,18-,21-,24+/m1/s1 |
| Smiles | COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)C3=CC(=C(C(=C3)O)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:npass_chem_all