4'-O-Methylbonannione A
PubChem CID: 11750568
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| Compound Synonyms | 4'-O-methylbonannione A, (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, (2S)-6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, CHEMBL479870, NCGC00488472-01, 849637-53-2 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKAFYCSXBIOTDY-KUCZMUFWSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.778 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.221 |
| Compound Name | 4'-O-Methylbonannione A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.460981812903227 |
| Inchi | InChI=1S/C26H30O5/c1-16(2)6-5-7-17(3)8-13-20-21(27)14-24-25(26(20)29)22(28)15-23(31-24)18-9-11-19(30-4)12-10-18/h6,8-12,14,23,27,29H,5,7,13,15H2,1-4H3/b17-8+/t23-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)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 Schizolaena Hystrix (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all