(2S,1R)-1,2-Bis(3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)ethane-1,2-dicarboxylic acid
PubChem CID: 6450976
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| Compound Synonyms | meso-DCTA, Chicoric acid, meso form, Dicaffeoyltartaric acid, meso form, CHEMBL397730, 133520-29-3, (2S,1R)-1,2-Bis(3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)ethane-1,2-dicarboxylic acid, Butanedioic acid, 2,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (R*,S*-(E,E))-, (2S,1R)-1,2-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethane-1,2-dicarboxylic acid, Butanedioic acid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [R*,S*-(E,E)]-, SCHEMBL21176639, BDBM50476592, AKOS015902617, (2R,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | (2R,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDDGKXBLOXEEMN-XAKUNQSDSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.503 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.427 |
| Compound Name | (2S,1R)-1,2-Bis(3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)ethane-1,2-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5825952705882362 |
| Inchi | InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients;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 Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all