General Characteristics
2D structure
NatID 1604
Common Name NatID_1604
Molecular Formula C30H41ClO7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 548.254 g/mol
Other names 940273-72-3

 

Representations
Smiles CCO[C@@]12C[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@@H]4OC(=O)C(C)=C4C)O1)[C@]32C
Inchi InChI=1S/C30H41ClO7/c1-7-36-30-14-20-18(13-22(33)28(31)11-8-9-21(32)26(20,28)5)19-10-12-29(35,27(19,30)6)17(4)24(38-30)23-15(2)16(3)25(34)37-23/h8-9,17-20,22-24,33,35H,7,10-14H2,1-6H3/t17-,18+,19+,20+,22-,23-,24+,26+,27+,28+,29-,30+/m1/s1
Inchi Key YAYLDRBWBKLJPA-PBSFXQMWSA-N
3D Structure

 

Calculated Properties
clogP 4.08
TPSA 102.29
HBD 2
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10294 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