Ethyl 3,4-dicaffeoylquinate
PubChem CID: 10554540
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| Compound Synonyms | ethyl 3,4-dicaffeoylquinate, 143051-73-4, ethyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate, CHEMBL1087757, HY-N8624, AKOS040761709, DA-53030, CS-0148751 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | RGAMPVVUXFUXES-FYOODVSHSA-N |
| Fcsp3 | 0.2962962962962963 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 39.0 |
| Compound Name | Ethyl 3,4-dicaffeoylquinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.158 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | ethyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| 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+/m1/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 |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C27H28O12 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients