3, 1-Carboxy-4,5-dihydroxy-1,3-cyclohexylene ester
PubChem CID: 54610010
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| Compound Synonyms | 1,4-Dicaffeylquinic acid, NSC-91529, CHEMBL4297038, 1182-34-9, 3, 1-carboxy-4,5-dihydroxy-1,3-cyclohexylene ester, Cinnamic acid,4-dihydroxy-,1-carboxy-3,5-dihydroxy-1,4-cyclohexylene ester, Cyclohexanecarboxylic acid,4-bis[[3-(3,4-dihydroxyphenyl) -1-oxo-2-propenyl]oxy]-3,5-dihydroxy-, (1.alpha.,3.alpha.,4.alpha.,5.beta.)- |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C25H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYXQRCXQQWUFQV-KYPMKJFLSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.592 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.142 |
| Compound Name | 3, 1-Carboxy-4,5-dihydroxy-1,3-cyclohexylene ester |
| 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 | -3.645621000000001 |
| Inchi | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3-,8-4+ |
| Smiles | C1C(C(C(CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C\C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cynara Cardunculus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients