5,7-Dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 71625778
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| Compound Synonyms | CHEMBL2385399 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | CGKORFWCUPPJCO-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | 5,7-Dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-2,3-dihydrochromen-4-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.836177 |
| Inchi | InChI=1S/C18H18O7/c1-23-11-4-3-9(12(19)6-11)5-10-8-25-18-15(16(10)22)13(20)7-14(21)17(18)24-2/h3-4,6-7,10,19-21H,5,8H2,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)CC2COC3=C(C2=O)C(=CC(=C3OC)O)O)O |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H18O7 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients