4,2',6'-Trihydroxy-4'-methoxy-3',5'-dimethyldihydrochalcone
PubChem CID: 42607707
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| Compound Synonyms | 4,2',6'-Trihydroxy-4'-methoxy-3',5'-dimethyldihydrochalcone, 1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-(4-hydroxyphenyl)propan-1-one, CHEBI:187853, C18H20O5, LMPK12120544, 97208-71-4 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFHICTQGQGHRRY-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.003 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.857 |
| Compound Name | 4,2',6'-Trihydroxy-4'-methoxy-3',5'-dimethyldihydrochalcone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1758755565217385 |
| Inchi | InChI=1S/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C)O)C(=O)CCC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Smilax Aspera (Plant) Rel Props:Source_db:cmaup_ingredients