Derrisisoflavone B
PubChem CID: 10812165
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| Compound Synonyms | Derrisisoflavone B, 246870-75-7, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)phenyl]-6-(3-methyl-2-buten-1-yl)-, (+)-, 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one, DerrisisoflavoneB, WJA87075, AKOS032961855, FS-8634, CS-0024130, 5,7-DIHYDROXY-3-[4-HYDROXY-3-(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)PHENYL]-6-(3-METHYLBUT-2-EN-1-YL)CHROMEN-4-ONE |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTPPCNLZUDSZGM-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.161 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.719 |
| Compound Name | Derrisisoflavone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.393692883870969 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-7-17-21(28)11-22-23(24(17)29)25(30)18(12-31-22)15-6-8-19(26)16(9-15)10-20(27)14(3)4/h5-6,8-9,11-12,20,26-29H,3,7,10H2,1-2,4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)CC(C(=C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients