General Characteristics
2D structure
NatID 1740
Common Name NatID_1740
Molecular Formula C28H36O7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 484.246 g/mol
Other names 296279-28-2

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(O)[C@]34CC[C@H]5[C@@H](C[C@H]6O[C@]67[C@@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@@H]42)C1
Inchi InChI=1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,24,30,32H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,24?,25+,26-,27-,28-/m1/s1
Inchi Key JAQPZFGKYMQWIT-YRFKGKMSSA-N
3D Structure

 

Calculated Properties
clogP 2.83
TPSA 105.59
HBD 2
HBA 7
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10463 Eriolarynx lorentzii No Low Misico, R. I., Gil, R. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (2000). Withanolides from Vassobia lorentzii. Journal of Natural Products, 63(10), 1329–1332. https://doi.org/10.1021/np000022z

 

Bioassay ID NPASS ID Target Activity type Activity