General Characteristics
2D structure
NatID 1463
Common Name NatID_1463
Molecular Formula C29H40O8
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 516.272 g/mol
Other names 438493-77-7

 

Representations
Smiles CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1C[C@]3(O)[C@@]4(OC(=O)C(C)=C4C)[C@H](O)[C@@H](C)[C@]4(O)CC[C@@H]([C@@H]1C[C@H]2O)[C@@]43C
Inchi InChI=1S/C29H40O8/c1-14-15(2)29(37-23(14)33)22(32)16(3)26(34)11-9-18-17-12-21(31)27(36-6)10-7-8-20(30)24(27,4)19(17)13-28(29,35)25(18,26)5/h7-8,16-19,21-22,31-32,34-35H,9-13H2,1-6H3/t16-,17+,18+,19+,21-,22-,24+,25+,26-,27+,28-,29+/m1/s1
Inchi Key LPBGVQXHMJPFQN-GCXMASHBSA-N
3D Structure

 

Calculated Properties
clogP 1.83
TPSA 133.52
HBD 4
HBA 8
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10099 Jaborosa odonelliana No Low Cirigliano, A. M., Veleiro, A. S., Oberti, J. C., & Burton, G. (2002). Spiranoid Withanolides from Jaborosa odonelliana. Journal of Natural Products, 65(7), 1049–1051. https://doi.org/10.1021/np0200109

 

Bioassay ID NPASS ID Target Activity type Activity