General Characteristics
2D structure
NatID 1759
Common Name NatID_1759
Molecular Formula C28H36O5
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 452.256 g/mol
Other names 951683-19-5

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1
Inchi InChI=1S/C28H36O5/c1-15-13-22(33-25(31)16(15)2)17(3)28(32)12-11-20-19-10-9-18-7-6-8-23(29)26(18,4)21(19)14-24(30)27(20,28)5/h6,8-9,17,19-22,32H,7,10-14H2,1-5H3/t17-,19+,20+,21+,22-,26+,27-,28-/m1/s1
Inchi Key LODKXOXSZZXSNX-XUYMRLARSA-N
3D Structure

 

Calculated Properties
clogP 4.49
TPSA 80.67
HBD 1
HBA 5
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10483 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