General Characteristics
| NatID | 558 |
| Common Name | Stigmasterol 3-O-beta-D-glucoside |
| Molecular Formula | C35H58O6 |
| Chemical Class | Steroids and steroid derivatives > Stigmastanes and derivatives |
| Molecular Weight | 574.423 g/mol |
| Other names | stigmasterol-3-O-β-D-glucoside |
Representations
| Smiles | CC[C@H](/C=C/[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/C35H58O6/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/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 |
| Inchi Key | VWDLOXMZIGUBKM-AUGXRQBFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.63 |
| TPSA | 99.38 |
| HBD | 4 |
| HBA | 6 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 41 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9757 | Bidens subalternans | No | Very High | Ortega, C., Rotelli, A., & Gianello, J. (1998). Chemical Components and Anti-Inflammatory Activity fromBidens subalternans. Planta Medica, 64(08), 778–778. https://doi.org/10.1055/s-2006-957586 |
| 9863 | Bidens aurea | No | Unknown | Ortega, C., María, A., & Gianello, J. (2000). Chemical Components and Biological Activity of Bidens Subalternans, B. Aurea (Astereaceae) and Zuccagnia Puntacta (Fabaceae). Molecules, 5(12), 465–467. https://doi.org/10.3390/50300465 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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