1,3,4,5-Tetracaffeoylquinic acid
PubChem CID: 5281799
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| Compound Synonyms | 1,3,4,5-Tetracaffeoylquinic acid, 158364-86-4, (3R,5R)-1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid, (1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid, CHEBI:512, MEGxp0_000340, ACon1_001710, DTXSID80415193, NCGC00180220-01, Q27105306 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C43H36O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTHDRBWIVRFQKI-ACGCXUJOSA-N |
| Fcsp3 | 0.1395348837209302 |
| Logs | -4.382 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.073 |
| Compound Name | 1,3,4,5-Tetracaffeoylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 840.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 840.19 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 840.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -7.6363541409836095 |
| Inchi | InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41?,43?/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)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all