General Characteristics
| NatID | 1355 |
| Common Name | NatID_1355 |
| Molecular Formula | C30H50O3 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 458.376 g/mol |
| Other names |
Representations
| Smiles | C[C@H](C(=O)O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
| Inchi | InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 |
| Inchi Key | FEHZXRNYETYZHE-JPDMIGHKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.17 |
| TPSA | 57.53 |
| HBD | 2 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9729 | Nassauvia axillaris | No | Very High | Kotowicz, C., Catalán, C. A. N., Griffin, C. L., & Herz, W. (2005). Triterpenes and other constituents of Nassauvia axillaris. Biochemical Systematics and Ecology, 33(7), 737–742. https://doi.org/10.1016/j.bse.2004.12.008 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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