Acid-Catalyzed Cyclization of 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone
PubChem CID: 11494111
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| Compound Synonyms | CHEMBL490311, Acid-Catalyzed Cyclization of 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone, InChI=1/C20H18O6/c1-20(2)6-5-12-11(3-4-14(22)19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-4,7-9,21-23H,5-6H2,1-2H |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-3,4-dihydrochromen-5-yl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFGUDCVYJGCIHR-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.033 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.0 |
| Compound Name | Acid-Catalyzed Cyclization of 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.228204215384617 |
| Inchi | InChI=1S/C20H18O6/c1-20(2)6-5-12-11(3-4-14(22)19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-4,7-9,21-23H,5-6H2,1-2H3 |
| Smiles | CC1(CCC2=C(C=CC(=C2O1)O)C3=COC4=CC(=CC(=C4C3=O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all