3,4,5-Tricaffeoylquinic acid
PubChem CID: 6440783
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| Compound Synonyms | 3,4,5-tricaffeoylquinic acid, 86632-03-3, 3,4,5-tri-CQA, (1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid, CHEMBL499997, (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid, TCQA cpd, (1S,3R,4S,5R)-3,4,5-Tris(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxycyclohexane-1-carboxylic acid, (1S,3R,4S,5R)-3,4,5-Tris[(E)-3-(3,4- dihydroxyphenyl)acryloyloxy]-1-hydroxy-cyclohexanecarboxylic Acid, Caffeoylquinic acid der., 3,4,5-Tricaffeoylquinicacid, 3,4-O-dicaffeoylquinic acid, 4,5-O-dicaffeoylquinic acid, 3,4,5-tri-caffeoylquinic acid, 3,4,5-O-Tricaffeoylquinic acid, 3,4,5-Tris(((3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy))-1-hydroxycyclohexane-1-carboxylate, 3,4,5-Tris({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylate, Cyclohexanecarboxylic acid, 3,4,5-tris(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-hydroxy-, (1alpha,3R,4alpha,5R)-, MEGxp0_001297, SCHEMBL17466763, ACon1_001037, CHEBI:139424, DTXSID701106486, GLXC-02365, HY-N6588, BDBM50485633, AKOS025402173, AC-6024, NCGC00169736-01, DA-69860, MS-31083, FT1719311, CS-0034289, (1I+/-,3R,4I+/-,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid, (1S,3R,4S,5R)-3,4,5-Tris((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxycyclohexane-1-carboxylic acid, (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxy-cyclohexanecarboxylic acid, (3r,5r)-3,4,5-tris[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic, (3R,5R)-3,4,5-Tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexanecarboxylic acid, NCGC00169736-02!(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C34H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAFXTKGAKYAFSI-JFPZSYFPSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.086 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.786 |
| Compound Name | 3,4,5-Tricaffeoylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.158 |
| Formal Charge | 0.0 |
| 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 | -5.64100093469388 |
| 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+/t27-,28-,32?,34?/m1/s1 |
| Smiles | C1C(C[C@H](C([C@@H]1OC(=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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all