General Characteristics
2D structure
NatID 1354
Common Name NatID_1354
Molecular Formula C29H48O2
Chemical Class Steroids and steroid derivatives
Molecular Weight 428.365 g/mol
Other names

 

Representations
Smiles CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Inchi InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1
Inchi Key RCXANGLYPFOYKX-XJJQXQETSA-N
3D Structure

 

Calculated Properties
clogP 7.04
TPSA 37.30
HBD 1
HBA 2
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9728 Nassauvia axillaris No Very High Kotowicz, C., Catalán, C. A. N., Griffin, C. L., & Herz, W. (2005). Triterpenes and other constituents of Nassauvia axillaris. Biochemical Systematics and Ecology, 33(7), 737–742. https://doi.org/10.1016/j.bse.2004.12.008

 

Bioassay ID NPASS ID Target Activity type Activity