General Characteristics
2D structure
NatID 1640
Common Name NatID_1640
Molecular Formula C28H38O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 470.267 g/mol
Other names 32911-62-9

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1
Inchi InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
Inchi Key DXWHOKCXBGLTMQ-SFQAJKIESA-N
3D Structure

 

Calculated Properties
clogP 3.50
TPSA 96.36
HBD 2
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10338 Exodeconus maritima No Low Gil, R. R., Misico, R. I., Sotes, I. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1997). 16-Hydroxylated Withanolides from Exodeconus maritimus. Journal of Natural Products, 60(6), 568–572. https://doi.org/10.1021/np970048z

 

Bioassay ID NPASS ID Target Activity type Activity