2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
PubChem CID: 50915790
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C23H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLUANEBAAWEMAJ-KBXRYBNXSA-N |
| Fcsp3 | 0.1304347826086956 |
| Logs | -3.66 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.181 |
| Compound Name | 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 488.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.804000485714287 |
| Inchi | InChI=1S/C23H20O12/c1-33-17-11-13(3-7-15(17)25)5-9-19(28)35-21(23(31)32)20(22(29)30)34-18(27)8-4-12-2-6-14(24)16(26)10-12/h2-11,20-21,24-26H,1H3,(H,29,30)(H,31,32)/b8-4+,9-5+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC(C(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients