3-Caffeoyl-4-sinapoylquinic acid
PubChem CID: 6450024
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| Compound Synonyms | 3-Csqa, 3-Caffeoyl-4-sinapoylquinic acid, 110241-35-5, (1S,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-4-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3beta(E),4alpha(E),5alpha))- |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C27H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEDSGEULUAVXQH-UEMFYZCUSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -3.069 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.304 |
| Compound Name | 3-Caffeoyl-4-sinapoylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.957749600000002 |
| Inchi | InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18-,21-,25-,27-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@H](C[C@](C[C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients