General Characteristics
2D structure
NatID 1649
Common Name NatID_1649
Molecular Formula C30H46KO16S2
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 765.186 g/mol
Other names 17754-44-8

 

Representations
Smiles C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3.[K]
Inchi InChI=1S/C30H46O16S2.K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;/m1./s1
Inchi Key DMODBUNAAVVOKD-FLPKXFLTSA-N
3D Structure

 

Calculated Properties
clogP 1.29
TPSA 249.72
HBD 5
HBA 13
Rotatable Bonds 11
Aromatic Rings 0
Heavy Atoms 49
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 16

 

Experiments
EID Source Semisynthetic? Confidence level References
10348 Pascalia glauca No Low Schteingart, C. D., & Pomilio, A. B. (1984). Atractyloside, Toxic Compound From Wedelia glauca. Journal of Natural Products, 47(6), 1046–1047. https://doi.org/10.1021/np50036a029

 

Bioassay ID NPASS ID Target Activity type Activity