(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-6,8-dimethylchromen-4-one
PubChem CID: 46211618
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| Compound Synonyms | CHEMBL1094947 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-6,8-dimethylchromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNTDHUKVZACZLG-KPKJPENVSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-6,8-dimethylchromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.332977156521739 |
| Inchi | InChI=1S/C18H16O5/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/h3-7,19-21H,8H2,1-2H3/b12-7+ |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)/C(=C/C3=CC=C(C=C3)O)/CO2)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients