General Characteristics
| NatID | 323 |
| Common Name | 2-Oxo-3α-hydroxy-ent-labd-7-en-15-oic acid |
| Molecular Formula | C20H32O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 336.230 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O |
| Inchi | InChI=1S/C20H32O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14,16,18,24H,6,8-11H2,1-5H3,(H,22,23)/t12-,14-,16-,18-,20+/m1/s1 |
| Inchi Key | MBQOTTVGQWAFTC-ZMOJJHALSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.83 |
| TPSA | 74.60 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9882 | Ophryosporus charua | No | High | Favier, L. S., Nieto, M., Giordano, O. S., & Tonn, C. E. (1997). Diterpenoids and flavonoids from Ophryosporus charrua. Phytochemistry, 45(7), 1469–1474. https://doi.org/10.1016/s0031-9422(97)00147-7 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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