8-(2-Pyrrolidinone-5-yl)-(-)-epicatechin
PubChem CID: 42604222
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| Compound Synonyms | CHEBI:66800, 8-(2-pyrrolidinone-5-yl)-(-)-epicatechin, Q27135432 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | ZGIKMQJUZZSYOY-PHSFOTSCSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | 8-(2-Pyrrolidinone-5-yl)-(-)-epicatechin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.116 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 373.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]pyrrolidin-2-one |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.080827088888889 |
| Inchi | InChI=1S/C19H19NO7/c21-11-3-1-8(5-13(11)23)18-15(25)6-9-12(22)7-14(24)17(19(9)27-18)10-2-4-16(26)20-10/h1,3,5,7,10,15,18,21-25H,2,4,6H2,(H,20,26)/t10?,15-,18-/m1/s1 |
| Smiles | C1CC(=O)NC1C2=C(C=C(C3=C2O[C@@H]([C@@H](C3)O)C4=CC(=C(C=C4)O)O)O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H19NO7 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients