2,3-Bis[3-(3,4-dihydroxyphenyl)-propenoyloxy]butanedioic acid
PubChem CID: 5315820
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| Compound Synonyms | CHEMBL63592, SCHEMBL730803, 2,3-Bis[3-(3,4-dihydroxyphenyl)-propenoyloxy]butanedioic acid, BDBM50073630, 2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid, AS-83848, 2,3-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-succinic acid, 2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-succinic acid, (2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]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 | 0.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | 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-FCXRPNKRSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.503 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.427 |
| Compound Name | 2,3-Bis[3-(3,4-dihydroxyphenyl)-propenoyloxy]butanedioic 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+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC(C(=O)O)C(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 Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all