General Characteristics
2D structure
NatID 1658
Common Name NatID_1658
Molecular Formula C28H32O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 464.220 g/mol
Other names 176772-30-8

 

Representations
Smiles CC1=C2CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4C[C@@](O)([C@]23C)[C@@]2(OC(=O)C(C)=C2C)C1=O
Inchi InChI=1S/C28H32O6/c1-13-15(3)28(34-23(13)31)22(30)14(2)17-8-9-18-16-11-21-26(33-21)10-6-7-20(29)25(26,5)19(16)12-27(28,32)24(17,18)4/h6-7,16,18-19,21,32H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26+,27+,28-/m0/s1
Inchi Key HUXPYRJEVUAXLN-YCEUDUMWSA-N
3D Structure

 

Calculated Properties
clogP 3.38
TPSA 93.20
HBD 1
HBA 6
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10359 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