General Characteristics
| NatID | 1466 |
| Common Name | NatID_1466 |
| Molecular Formula | C13H18O5 |
| Chemical Class | Benzopyrans > 1-benzopyrans |
| Molecular Weight | 254.115 g/mol |
| Other names | 74094-54-5 |
Representations
| Smiles | COc1cc2c(cc1OC)[C@H](O)[C@@H](O)C(C)(C)O2 |
| Inchi | InChI=1S/C13H18O5/c1-13(2)12(15)11(14)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,11-12,14-15H,1-4H3/t11-,12+/m0/s1 |
| Inchi Key | KDBPMZIJPQTMCF-NWDGAFQWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.27 |
| TPSA | 68.15 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10102 | Ophryosporus piquerioides | No | Low | Sigstad, E., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Sesquiterpene Lactones, Chromans, and Other Constituents of Ophryosporus piquerioides. Journal of Natural Products, 55(8), 1155–1156. https://doi.org/10.1021/np50086a022 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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