General Characteristics
2D structure
NatID 1606
Common Name NatID_1606
Molecular Formula C28H37ClO7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 520.223 g/mol
Other names 940296-81-1

 

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(Cl)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O
Inchi InChI=1S/C28H37ClO7/c1-13-14(2)23(32)35-21(13)22-15(3)27(33)10-8-17-16-11-20(31)26(29)9-6-7-19(30)24(26,4)18(16)12-28(34,36-22)25(17,27)5/h6-7,15-18,20-22,31,33-34H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,22+,24+,25+,26+,27-,28+/m1/s1
Inchi Key KVARFGUYTQKWNF-RZIGGZOPSA-N
3D Structure

 

Calculated Properties
clogP 3.03
TPSA 113.29
HBD 3
HBA 7
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10296 Jaborosa caulescens var. bipinnatifida No Low Nicotra, V. E., Gil, R. R., Oberti, J. C., & Burton, G. (2007). Withanolides with Phytotoxic Activity from Jaborosa caulescens var. caulescens and J. caulescens var. bipinnatifida. Journal of Natural Products, 70(5), 808–812. https://doi.org/10.1021/np070030g

 

Bioassay ID NPASS ID Target Activity type Activity