5,7-Dihydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 10502340
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQFVIWLMWIBTMY-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.533 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.955 |
| Compound Name | 5,7-Dihydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | -5.264092883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-7-16-18(26)11-20-22(23(16)28)24(29)17(12-30-20)14-6-8-19-15(9-14)10-21(27)25(3,4)31-19/h5-6,8-9,11-12,21,26-28H,7,10H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C(C4)O)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients