2',6'-Dihydroxy-4,4'-dimethoxydihydrochalcone
PubChem CID: 3084606
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| Compound Synonyms | 35241-54-4, 2',6'-Dihydroxy-4,4'-dimethoxydihydrochalcone, Calomelanone, 1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one, EINECS 252-458-8, 2',6'-Dihydroxy 4',4-dimethoxydihydrochalcone, SCHEMBL5084404, CHEMBL3264622, DTXSID00956679, VVDZZNWYISOIDK-UHFFFAOYSA-N, 1-Propanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-, LMPK12120546, AKOS027379573, FD65868, Calomelanone, Phloretin-4,4'-dimethylether, DB-048760, NS00057079 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q04206 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVDZZNWYISOIDK-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.962 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.38 |
| Compound Name | 2',6'-Dihydroxy-4,4'-dimethoxydihydrochalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.788457563636364 |
| Inchi | InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-4,6-7,9-10,19-20H,5,8H2,1-2H3 |
| Smiles | COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all