General Characteristics
| NatID | 1244 |
| Common Name | NatID_1244 |
| Molecular Formula | C19H18O6 |
| Chemical Class | Naphthopyrans |
| Molecular Weight | 342.110 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC1=CC(=O)C2=C(C1=O)[C@]13CCC[C@](C)(C(=O)OC1)[C@@H]3C=C2 |
| Inchi | InChI=1S/C19H18O6/c1-10(20)25-13-8-12(21)11-4-5-14-18(2)6-3-7-19(14,9-24-17(18)23)15(11)16(13)22/h4-5,8,14H,3,6-7,9H2,1-2H3/t14-,18-,19+/m0/s1 |
| Inchi Key | ZRDVZEQBMYVNSO-ZOCIIQOWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.80 |
| TPSA | 86.74 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9531 | Salvia cuspidata subsp. gilliesii | No | Very High | Lozano, E. S., Spina, R. M., Tonn, C. E., Sosa, M. A., & Cifuente, D. A. (2015). An abietane diterpene from Salvia cuspidata and some new derivatives are active against Trypanosoma cruzi. Bioorganic & Medicinal Chemistry Letters, 25(23), 5481–5484. https://doi.org/10.1016/j.bmcl.2015.10.082 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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