General Characteristics
2D structure
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