ent-Gallocatechin 4'-methyl ether
PubChem CID: 10087345
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ent-Gallocatechin 4'-methyl ether, CHEMBL465620, ent-4'-O-methylgallocatechin, 4''-O-Me-ent-gallocatechin, BDBM50269641, LMPK12020135, NSC692277, NSC-692277, (2S,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, 139687-23-3 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | (2S,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 1.0 |
| Target Id | NPT30 |
| Xlogp | 0.3 |
| Molecular Formula | C16H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITDYPNOEEHONAH-HIFRSBDPSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.07 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.413 |
| Compound Name | ent-Gallocatechin 4'-methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 320.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.287828356521739 |
| Inchi | InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1O)[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 Astragalus Bicuspis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Schizopetalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Pusillus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Parameria Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Teucrium Marum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all