(E)-3-(4-hydroxyphenyl)-1-(3,5,7-trihydroxy-2,2-dimethyl-chroman-8-yl)prop-2-en-1-one
PubChem CID: 6476087
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| Compound Synonyms | (E)-3-(4-hydroxyphenyl)-1-(3,5,7-trihydroxy-2,2-dimethyl-chroman-8-yl)prop-2-en-1-one, 4,4',5'-Trihydroxy-6'',6''-dimehtyldihydropyrano[2'',3'':5',6'']chalcone |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-(3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWNWTHXMLBADRG-VMPITWQZSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.246 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.707 |
| Compound Name | (E)-3-(4-hydroxyphenyl)-1-(3,5,7-trihydroxy-2,2-dimethyl-chroman-8-yl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1964572615384625 |
| Inchi | InChI=1S/C20H20O6/c1-20(2)17(25)9-13-15(23)10-16(24)18(19(13)26-20)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+ |
| Smiles | CC1(C(CC2=C(O1)C(=C(C=C2O)O)C(=O)/C=C/C3=CC=C(C=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients