General Characteristics
2D structure
NatID 1636
Common Name NatID_1636
Molecular Formula C28H36O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 468.251 g/mol
Other names 190731-18-1

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H](/C(C)=C2\[C@@H](O)C[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@]23C)C1
Inchi InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)22-18(29)12-17-21-16(8-10-26(17,22)4)27(5)20(30)7-6-9-28(27,32)24-23(21)34-24/h6-7,16-19,21,23-24,29,32H,8-12H2,1-5H3/b22-15+/t16-,17-,18-,19+,21+,23-,24-,26-,27-,28-/m0/s1
Inchi Key YARITIRBZOEIHO-PLYJTDRGSA-N
3D Structure

 

Calculated Properties
clogP 3.42
TPSA 96.36
HBD 2
HBA 6
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10334 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