General Characteristics
2D structure
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