General Characteristics
2D structure
NatID 1341
Common Name NatID_1341
Molecular Formula C29H52O
Chemical Class Steroids and steroid derivatives > Stigmastanes and derivatives
Molecular Weight 416.402 g/mol
Other names 83-45-4

 

Representations
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
Inchi InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Inchi Key LGJMUZUPVCAVPU-HRJGVYIJSA-N
3D Structure

 

Calculated Properties
clogP 8.10
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9674 Lessingianthus mollissimus No Unknown Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031

 

Bioassay ID NPASS ID Target Activity type Activity