1,4-Dicaffeoylquinic acid
PubChem CID: 12358846
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| Compound Synonyms | 1,4-Dicaffeoylquinic acid, 1182-34-9, 1,4-Dicqa, NSC 91529, Acido, 1,4-dicaffeilchinico, 1,4-Di-O-caffeoylquinic acid, (3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid, 1,4-Dicaffeylquinic acid, EINECS 214-655-7, 50048OZ68I, Acido, 1,4-dicaffeilchinico [Italian], 251320-68-0, NSC-91529, 3,4-Dihydroxycinnamic acid 1-carboxy-3,5-dihydroxy-1,4-cyclohexylene ester, 2-Allyl-1,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo)oxy)-3,5-dihydroxycyclohexanecarboxylic acid, Cinnamic acid, 3,4-dihydroxy-, 1-carboxy-3,5-dihydroxy-1,4-cyclohexylene ester, (3S,5S)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid, CYCLOHEXANECARBOXYLIC ACID, 1,4-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,5-DIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-, Cyclohexanecarboxylic acid, 1,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,5-dihydroxy-, (1alpha,3R,4alpha,5R)-, Cyclohexanecarboxylic acid, 1,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,5-dihydroxy-, (1alpha,3alpha,4alpha,5beta)-, DTXSID1033373, (3R,5R)-1,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-3,5-dihydroxycyclohexane-1-carboxylic acid, 2-allyl-1,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo]oxy]-3,5-dihydroxycyclohexanecarboxylic acid, CIN [Italian], MEGxp0_000656, SCHEMBL16221619, SCHEMBL20883251, UNII-50048OZ68I, ACon1_001889, DTXCID40820562, CHEBI:176204, HY-N0358, AKOS025402175, AC-6034, NCGC00180035-01, PD125757, CS-0008910, 1,4-Bis-(3,4-dihydroxycinnamoyl)quinic acid, Q27260722, Cyclohexanecarboxylic acid, 1,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,5-dihydroxy-, (1alpha,3alpha,4alpha,5beta)-(9CI), rel-(1alpha,3R,4alpha,5R)-1,4-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxycyclohexanecarboxylic acid, rel-(1alpha,3R,4alpha,5R)-1,4-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxycyclohexanecarboxylicacid |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Description | Isolated from flowers and leaves of Helichrysum italicum (curry plant). 1,4-Di-O-caffeoylquinic acid is found in tea and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,4-bis[[(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-RDJMKVHDSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.394 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.666 |
| Synonyms | 1,4-Bis-(3,4-dihydroxycinnamoyl)quinic acid, 1,4-Dicaffeoylquinic acid, 1,4-Dicaffeylquinic acid, NSC 91529 |
| Compound Name | 1,4-Dicaffeoylquinic 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 | -3.639371400000001 |
| 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+/t19-,20-,23?,25?/m1/s1 |
| Smiles | C1[C@H](C([C@@H](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 Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all