8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
PubChem CID: 38363537
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| Compound Synonyms | CHEMBL4071774 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZINTWMRJWMUNW-LZYBPNLTSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.444 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.696 |
| Compound Name | 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.001224800000001 |
| Inchi | InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(27)13-22(29)24-25(30)19(14-32-26(18)24)17-9-11-23(31-4)21(28)12-17/h6,8-9,11-14,27-29H,5,7,10H2,1-4H3/b16-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients