General Characteristics
2D structure
NatID 1139
Common Name NatID_1139
Molecular Formula C32H48O10
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 592.325 g/mol
Other names

 

Representations
Smiles CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O
Inchi InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1
Inchi Key UZQOZJNEDXAJEZ-VZJXLKLWSA-N
3D Structure

 

Calculated Properties
clogP 2.65
TPSA 140.98
HBD 3
HBA 10
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 42
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
9328 Mandevilla pentlandiana No Very High Cabrera, G. M., Deluca, M. E., Seldes, A. M., Gros, E. G., Oberti, J. C., Crockett, J., & Gross, M. L. (1993). Cardenolide glycosides from the roots of mandevilla pentlandiana. Phytochemistry, 32(5), 1253–1259. https://doi.org/10.1016/s0031-9422(00)95101-x

 

Bioassay ID NPASS ID Target Activity type Activity