General Characteristics
2D structure
NatID 1760
Common Name NatID_1760
Molecular Formula C28H36O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 468.251 g/mol
Other names 951755-47-8

 

Representations
Smiles CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C
Inchi InChI=1S/C28H36O6/c1-15-13-27(33-23(30)16(15)2)17(3)26(31)12-11-20-19-10-9-18-7-6-8-22(29)24(18,4)21(19)14-28(32,34-27)25(20,26)5/h6,8-9,17,19-21,31-32H,7,10-14H2,1-5H3/t17-,19-,20-,21-,24-,25-,26+,27+,28-/m0/s1
Inchi Key DVAOZDXOONOKIG-WJKLUFFNSA-N
3D Structure

 

Calculated Properties
clogP 3.97
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10484 Jaborosa kurtzii No Low Ramacciotti, N. S., & Nicotra, V. E. (2007). Withanolides from Jaborosa kurtzii. Journal of Natural Products, 70(9), 1513–1515. https://doi.org/10.1021/np0701780

 

Bioassay ID NPASS ID Target Activity type Activity