Bioactive Compound Details
| BioID | bio198297 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL508297 |
| Molecular Formula | C39H30O13 |
| Molecular Weight | 706.66 |
| Molecular Weight (Monoisotopic) | 706.1686 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | 3'-O-cinnamoylprocyanidin A-2 |
| Smiles | O=C(/C=C/c1ccccc1)O[C@@H]1Cc2c(O)cc3c(c2O[C@@H]1c1ccc(O)c(O)c1)[C@H]1c2c(O)cc(O)cc2O[C@@](c2ccc(O)c(O)c2)(O3)[C@@H]1O |
| Inchi | InChI=1S/C39H30O13/c40-21-14-28(46)33-29(15-21)51-39(20-8-10-24(42)27(45)13-20)38(48)35(33)34-30(52-39)17-25(43)22-16-31(49-32(47)11-6-18-4-2-1-3-5-18)36(50-37(22)34)19-7-9-23(41)26(44)12-19/h1-15,17,31,35-36,38,40-46,48H,16H2/b11-6+/t31-,35-,36-,38-,39+/m1/s1 |
| Inchi Key | CUSOOPMZIJVVAK-FDHSEBRCSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 1.0 |
| Np Likeness Score | 1.93 |
| Records Key | [1, 3'-O-cinnamoylprocyanidin A-2"]" |
| Records Name | [epicatechin-(2 beta->O->7',4 beta->8')-epicatechin-3'-O-cinnamate"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
