General Characteristics
| NatID | 1487 |
| Common Name | NatID_1487 |
| Molecular Formula | C36H34O10 |
| Chemical Class | Flavonoids > Biflavonoids and polyflavonoids |
| Molecular Weight | 626.215 g/mol |
| Other names | 66788-75-8 |
Representations
| Smiles | COc1ccc([C@@H]2CC(=O)c3c(OC)cc(OC)c(-c4c(OC)cc(OC)c5c4O[C@H](c4ccc(OC)cc4)CC5=O)c3O2)cc1 |
| Inchi | InChI=1S/C36H34O10/c1-39-21-11-7-19(8-12-21)25-15-23(37)31-27(41-3)17-29(43-5)33(35(31)45-25)34-30(44-6)18-28(42-4)32-24(38)16-26(46-36(32)34)20-9-13-22(40-2)14-10-20/h7-14,17-18,25-26H,15-16H2,1-6H3/t25-,26-/m0/s1 |
| Inchi Key | CNMYMWHJPZVBCY-UIOOFZCWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.82 |
| TPSA | 107.98 |
| HBD | 0 |
| HBA | 10 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 4 |
| Heavy Atoms | 46 |
| Aromatic Carbocycles | 4 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10127 | Chromolaena hirsuta | No | Low | Ferraro, G. E., Martino, V. S., & Coussio, J. D. (1988). 4’ ,4"-Dimethylcuppressuflavanone from Eupatorium subhastatum. Journal of Natural Products, 51(3), 586–587. https://doi.org/10.1021/np50057a025 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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