General Characteristics
| NatID | 1184 |
| Common Name | NatID_1184 |
| Molecular Formula | C20H22O6 |
| Chemical Class | Naphthopyrans |
| Molecular Weight | 358.142 g/mol |
| Other names |
Representations
| Smiles | C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1[C@H](O)C[C@@]13COC(=O)C1=CCC[C@@H]32 |
| Inchi | InChI=1S/C20H22O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)16(19)13(21)7-20-10-25-17(22)12(20)3-2-4-15(19)20/h3,5-6,9,13-16,21H,2,4,7-8,10H2,1H3/t13-,14-,15-,16+,19-,20-/m1/s1 |
| Inchi Key | HCFZFECEGOZSEN-OQTPBVATSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.53 |
| TPSA | 85.97 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9437 | Baccharis spicata | No | Very High | Gallardo, O. V., Tonn, C. E., Nieto, M., Morales, G. B., & Giordano, O. S. (1996). BioactiveNeo-Clerodane Diterpenoids TowardTenebrio MolitorLarvae fromTeucrium nudicauleH. andBaccharis spicata(Lam.) Beill. Natural Product Letters, 8(3), 189–197. https://doi.org/10.1080/10575639608044893 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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