General Characteristics
| NatID | 514 |
| Common Name | 3β-,5β-dihidroxicóstico |
| Molecular Formula | C15H22O4 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 266.152 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)O)[C@H]1CC[C@]2(C)CC[C@@H](O)C(=C)[C@]2(O)C1 |
| Inchi | InChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,14+,15+/m0/s1 |
| Inchi Key | FCBNTAJEZHMKMS-CTHBEMJXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.88 |
| TPSA | 77.76 |
| HBD | 3 |
| HBA | 3 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 19 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9928 | Tessaria absinthioides | No | High | Kurina Sanz, M. B., Donadel, O. J., Rossomando, P. C., Tonn, C. E., & Guerreiro, E. (1997). Sesquiterpenes from Tessaria absinthioides. Phytochemistry, 44(5), 897–900. https://doi.org/10.1016/s0031-9422(96)00590-0 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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