Symplocosidin
PubChem CID: 11420256
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| Compound Synonyms | Symplocosidin, 3'-Methylepicatechin, 3'-O-Methyl-(-)-epicatechin, 76549-34-3, UNII-67FI825885, (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, 67FI825885, CHEBI:70254, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxy-3-methoxyphenyl)-, (2R,3R)-, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxy-3-methoxyphenyl)-, (2R-cis)-, 3'-o-methylepicatechin, SCHEMBL349242, 3'-O-METHYL EPICATECHIN, CHEMBL2297044, DTXSID501341513, EX-A8222, LMPK12020111, Q27138594 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJHJXXLBWQXMRO-CZUORRHYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.642 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.956 |
| Synonyms | 3'-Methyl-epicatechin, 3'-Methylepicatechin, 3'-O-Methyl-(-)-epicatechin, 3'-O-Methylepicatechin |
| Compound Name | Symplocosidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4329839636363637 |
| Inchi | InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all