5,7,3',4'-Tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone
PubChem CID: 11610052
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone, CHEBI:66212, 3-[3,4-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one, CHEMBL491480, DTXSID501126999, 874221-20-2, Q27134750, 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl) isoflavone, 3-[3,4-Dihydroxy-2-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one, 3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one, InChI=1/C20H18O6/c1-10(2)3-4-13-12(5-6-15(22)19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIUMMQJDWWYGHD-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.469 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.74 |
| Compound Name | 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 | -4.467904215384617 |
| Inchi | InChI=1S/C20H18O6/c1-10(2)3-4-13-12(5-6-15(22)19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O)C |
| Nring | 3.0 |
| 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