General Characteristics
2D structure
NatID 1619
Common Name NatID_1619
Molecular Formula C28H40O7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 488.277 g/mol
Other names 239440-63-2

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H](O)[C@@H]4O)C1
Inchi InChI=1S/C28H40O7/c1-13-11-19(35-25(33)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,34)24(32)23(22)31/h6-7,15-19,21-24,30-32,34H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21-,22-,23+,24-,26+,27-,28-/m0/s1
Inchi Key FRAXEPBUEMOLJG-JJEPUABDSA-N
3D Structure

 

Calculated Properties
clogP 2.31
TPSA 124.29
HBD 4
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10317 Datura ferox No Low Veleiro, A. S., Cirigliano, A. M., Oberti, J. C., & Burton, G. (1999). 7-Hydroxywithanolides from Datura ferox. Journal of Natural Products, 62(7), 1010–1012. https://doi.org/10.1021/np980320k

 

Bioassay ID NPASS ID Target Activity type Activity