General Characteristics
2D structure
NatID 1339
Common Name NatID_1339
Molecular Formula C27H46O
Chemical Class Steroids and steroid derivatives > Cholestane steroids
Molecular Weight 386.355 g/mol
Other names 57-88-5

 

Representations
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Inchi InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Inchi Key HVYWMOMLDIMFJA-DPAQBDIFSA-N
3D Structure

 

Calculated Properties
clogP 7.39
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9668 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
10246 Bauhinia forficata subsp. pruinosa No Low Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028
10409 Aulacomya atra No Low Romero, M. S., & Seldes, A. M. (1983). Sterol Composition of the Mollusk Aulacomya ater. Journal of Natural Products, 46(4), 588–590. https://doi.org/10.1021/np50028a030

 

Bioassay ID NPASS ID Target Activity type Activity