5,7-Dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
PubChem CID: 46871614
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| Compound Synonyms | CHEMBL1097944 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDASTXKHFSHPHW-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 5,7-Dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.368750599999999 |
| Inchi | InChI=1S/C19H20O6/c1-9-16(21)10(2)19-15(17(9)22)18(23)12(8-25-19)6-11-4-5-14(24-3)13(20)7-11/h4-5,7,12,20-22H,6,8H2,1-3H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC(=C(C=C3)OC)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients