(3r)-5,7-Dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzyl)chroman-4-one
PubChem CID: 46886731
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| Compound Synonyms | CHEMBL1094629, (3r)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzyl)chroman-4-one |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | OQJXNTUJUHDHSF-GFCCVEGCSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | (3r)-5,7-Dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzyl)chroman-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.298376356521739 |
| Inchi | InChI=1S/C18H18O5/c1-9-15(20)10(2)18-14(16(9)21)17(22)12(8-23-18)7-11-3-5-13(19)6-4-11/h3-6,12,19-21H,7-8H2,1-2H3/t12-/m1/s1 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)O)C)O |
| Xlogp | 3.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H18O5 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients