Epicatechin 3',4'-dimethyl ether
PubChem CID: 14732293
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| Compound Synonyms | Epicatechin 3',4'-dimethyl ether, (2R,3R)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, SCHEMBL862104, CHEMBL485663, CHEBI:197156, LMPK12020114, 97914-17-5 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INGGXWWOTDZRPX-CXAGYDPISA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.735 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.334 |
| Compound Name | Epicatechin 3',4'-dimethyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.638001956521739 |
| Inchi | InChI=1S/C17H18O6/c1-21-14-4-3-9(5-16(14)22-2)17-13(20)8-11-12(19)6-10(18)7-15(11)23-17/h3-7,13,17-20H,8H2,1-2H3/t13-,17-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all