(3S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 162884822
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YICZYYYUINZLGL-MOWFPQLSSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.104 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.178 |
| Compound Name | (3S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.349624 |
| Inchi | InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-19-21(28)13-22(29)24-25(30)20(14-32-26(19)24)18-11-9-17(27)12-23(18)31-4/h6,8-9,11-13,20,27-29H,5,7,10,14H2,1-4H3/b16-8+/t20-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)[C@H](CO2)C3=C(C=C(C=C3)O)OC)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients