General Characteristics
2D structure
NatID 1660
Common Name NatID_1660
Molecular Formula C28H33ClO6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 500.197 g/mol
Other names 176772-32-0

 

Representations
Smiles CC1=C2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4C[C@@](O)([C@]23C)[C@@]2(OC(=O)C(C)=C2C)C1=O
Inchi InChI=1S/C28H33ClO6/c1-13-15(3)28(35-23(13)33)22(32)14(2)17-8-9-18-16-11-21(31)26(29)10-6-7-20(30)25(26,5)19(16)12-27(28,34)24(17,18)4/h6-7,16,18-19,21,31,34H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26-,27+,28-/m0/s1
Inchi Key MVBGXFNBAXISLW-TWZBKPIQSA-N
3D Structure

 

Calculated Properties
clogP 3.58
TPSA 100.90
HBD 2
HBA 6
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10361 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