General Characteristics
| NatID | 172 |
| Common Name | Urs-12-ene-3β,16β,28α-triol,19beta-Methyl-30-Noroleana-12-Ene-3beta,16beta,28-Triol |
| Molecular Formula | C30H50O3 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 458.376 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)CC[C@H]1C |
| Inchi | InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30+/m1/s1 |
| Inchi Key | IFEVAIDBZWSVBL-PYUIEKFYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.97 |
| TPSA | 60.69 |
| HBD | 3 |
| HBA | 3 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9362 | Nardophyllum bryoides | No | Very High | Sánchez, M., Mazzuca, M., Veloso, M. J., Fernández, L. R., Siless, G., Puricelli, L., & Palermo, J. A. (2010). Cytotoxic terpenoids from Nardophyllum bryoides. Phytochemistry, 71(11–12), 1395–1399. https://doi.org/10.1016/j.phytochem.2010.04.019 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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