Ethyl 4,5-dicaffeoyl quinate
PubChem CID: 44559079
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| Compound Synonyms | Ethyl 4,5-dicaffeoyl quinate, CHEMBL517458 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | ethyl (1R,3S,4S,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | True |
| Molecular Formula | C27H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGAMPVVUXFUXES-HRPIDZGFSA-N |
| Fcsp3 | 0.2962962962962963 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Ethyl 4,5-dicaffeoyl quinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 544.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.11624810769231 |
| Inchi | InChI=1S/C27H28O12/c1-2-37-26(35)27(36)13-21(32)25(39-24(34)10-6-16-4-8-18(29)20(31)12-16)22(14-27)38-23(33)9-5-15-3-7-17(28)19(30)11-15/h3-12,21-22,25,28-32,36H,2,13-14H2,1H3/b9-5+,10-6+/t21-,22-,25-,27+/m0/s1 |
| Smiles | CCOC(=O)[C@]1(C[C@@H]([C@@H]([C@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dichrocephala Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients