General Characteristics
2D structure
NatID 1657
Common Name NatID_1657
Molecular Formula C28H38O8
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 502.257 g/mol
Other names 135293-19-5

 

Representations
Smiles CC1=C(C)[C@@H]([C@@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O
Inchi InChI=1S/C28H38O8/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-20(30)27(33)9-6-7-19(29)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-18,20-22,30,32-34H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21+,22-,24+,25+,26-,27+,28+/m1/s1
Inchi Key GWBUBPCRQXECKY-DKSYSQLISA-N
3D Structure

 

Calculated Properties
clogP 1.79
TPSA 133.52
HBD 4
HBA 8
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10358 Jaborosa reflexa No Low Cirigliano, A. M., Veleiro, A. S., Bonetto, G. M., Oberti, J. C., & Burton, G. (1996). Spiranoid Withanolides from Jaborosa runcinata and Jaborosa araucana. Journal of Natural Products, 59(8), 717–721. https://doi.org/10.1021/np960210i

 

Bioassay ID NPASS ID Target Activity type Activity