4,2',6'-Trihydroxy-4'-methoxy-3'-methyldihydrochalcone
PubChem CID: 42607706
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| Compound Synonyms | 4,2',6'-Trihydroxy-4'-methoxy-3'-methyldihydrochalcone, 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-(4-hydroxyphenyl)propan-1-one, SCHEMBL26298762, CHEBI:197115, LMPK12120543, 72461-71-3 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRVYQQAVHYJVJI-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.674 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.055 |
| Compound Name | 4,2',6'-Trihydroxy-4'-methoxy-3'-methyldihydrochalcone |
| 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 | -3.8796575636363637 |
| Inchi | InChI=1S/C17H18O5/c1-10-15(22-2)9-14(20)16(17(10)21)13(19)8-5-11-3-6-12(18)7-4-11/h3-4,6-7,9,18,20-21H,5,8H2,1-2H3 |
| Smiles | CC1=C(C=C(C(=C1O)C(=O)CCC2=CC=C(C=C2)O)O)OC |
| 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