General Characteristics
2D structure
NatID 1663
Common Name NatID_1663
Molecular Formula C28H33ClO7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 516.191 g/mol
Other names 176772-35-3

 

Representations
Smiles CC1=C(C)[C@]2(OC1=O)C(=O)C(CO)=C1CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@]13C
Inchi InChI=1S/C28H33ClO7/c1-13-14(2)28(36-23(13)34)22(33)16(12-30)18-8-7-17-15-10-21(32)26(29)9-5-6-20(31)25(26,4)19(15)11-27(28,35)24(17,18)3/h5-6,15,17,19,21,30,32,35H,7-12H2,1-4H3/t15-,17-,19-,21+,24-,25-,26-,27+,28-/m0/s1
Inchi Key LKQSVMUDBNFDIC-XCNGFFQBSA-N
3D Structure

 

Calculated Properties
clogP 2.55
TPSA 121.13
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
10364 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