(3E)-3-[(3,4-dihydroxyphenyl)methylene]-5-hydroxy-7,8-dimethoxy-chroman-4-one
PubChem CID: 122182397
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| Compound Synonyms | CHEMBL3594094, (3E)-3-[(3,4-dihydroxyphenyl)methylene]-5-hydroxy-7,8-dimethoxy-chroman-4-one |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXCALKWMXKVGOY-BJMVGYQFSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.187 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.477 |
| Compound Name | (3E)-3-[(3,4-dihydroxyphenyl)methylene]-5-hydroxy-7,8-dimethoxy-chroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8707778000000004 |
| Inchi | InChI=1S/C18H16O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-7,19-21H,8H2,1-2H3/b10-5+ |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/CO2)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellevalia Eigii (Plant) Rel Props:Source_db:cmaup_ingredients