(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylene]-8-methoxy-chroman-4-one
PubChem CID: 122182396
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| Compound Synonyms | CHEMBL3594093, (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylene]-8-methoxy-chroman-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-8-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUSPHMFWFNGRPP-UXBLZVDNSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.364 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.651 |
| Compound Name | (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylene]-8-methoxy-chroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.800403556521739 |
| Inchi | InChI=1S/C17H14O6/c1-22-16-13(20)7-12(19)14-15(21)10(8-23-17(14)16)6-9-2-4-11(18)5-3-9/h2-7,18-20H,8H2,1H3/b10-6+ |
| Smiles | COC1=C(C=C(C2=C1OC/C(=C\C3=CC=C(C=C3)O)/C2=O)O)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients