General Characteristics
| NatID | 692 |
| Common Name | daucolesterol |
| Molecular Formula | C35H60O6 |
| Chemical Class | Steroids and steroid derivatives > Stigmastanes and derivatives |
| Molecular Weight | 576.439 g/mol |
| Other names | 474-58-8 |
Representations
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C |
| Inchi | InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 |
| Inchi Key | NPJICTMALKLTFW-OFUAXYCQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.85 |
| TPSA | 99.38 |
| HBD | 4 |
| HBA | 6 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 0 |
| Heavy Atoms | 41 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9708 | Ambrosia scabra | No | Unknown | Sülsen, V. P., Cazorla, S. I., Frank, F. M., Laurella, L. C., Muschietti, L. V., Catalán, C. A., Martino, V. S., & Malchiodi, E. L. (2013). Natural Terpenoids from Ambrosia Species Are Active In Vitro and In Vivo against Human Pathogenic Trypanosomatids. PLoS Neglected Tropical Diseases, 7(10), e2494. https://doi.org/10.1371/journal.pntd.0002494 |
| 9785 | Mulguraea aspera | No | High | |
| 10242 | Bauhinia forficata subsp. pruinosa | No | Low | Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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