General Characteristics
| NatID | 1358 |
| Common Name | NatID_1358 |
| Molecular Formula | C22H24O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 384.157 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]13CCC[C@](C)(C(=O)OC1)[C@@H]3C=C2 |
| Inchi | InChI=1S/C22H24O6/c1-11(2)15-17(24)13-6-7-14-21(4)8-5-9-22(14,10-27-20(21)26)16(13)18(25)19(15)28-12(3)23/h6-7,11,14H,5,8-10H2,1-4H3/t14-,21-,22+/m0/s1 |
| Inchi Key | WYKRBYPNACKJHB-JQOQJDEVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.83 |
| TPSA | 86.74 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9735 | Salvia cuspidata subsp. gilliesii | No | Very High | Nieto, M., Garcı́a, E. E., Giordano, O. S., & Tonn, C. E. (2000). Icetexane and abietane diterpenoids from Salvia gilliessi. Phytochemistry, 53(8), 911–915. https://doi.org/10.1016/s0031-9422(99)00480-x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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