3,5-di-O-caffeoyl-muco-quinic acid
PubChem CID: 6475855
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| Compound Synonyms | 3,5-di-O-caffeoyl-muco-quinic acid, (3R,5S)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid, (3R,5S)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid, DTXSID701031209, CHEBI:521393, (-)3,5-Dicaffeoyl-muco-quinic acid, Q27225765, (3R,5S)-3,5-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-allanoyloxy]-1,4-dihydroxy-cyclohexanecarboxylic acid, (3S,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic acid |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5S)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C25H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRZBCHWVBQOTNZ-WSSGNCIPSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.333 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.827 |
| Compound Name | 3,5-di-O-caffeoyl-muco-quinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.645621000000002 |
| Inchi | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20+,23?,25? |
| Smiles | C1C(C[C@@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients