Tricaffeoyl quinic acid
PubChem CID: 19387644
Connections displayed (default: 10).
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| Compound Synonyms | Tricaffeoyl quinic acid, SCHEMBL13901707 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | True |
| Molecular Formula | C34H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAFXTKGAKYAFSI-ZDLWVMOESA-N |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Tricaffeoyl quinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 678.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.647250534693878 |
| Inchi | InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+ |
| Smiles | C1C(CC(C(C1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(O)C(=O)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients