General Characteristics
2D structure
NatID 1551
Common Name NatID_1551
Molecular Formula C30H50O2
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 442.381 g/mol
Other names 473-98-3

 

Representations
Smiles C=C(C)[C@@H]1CC[C@]2(CO)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/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
Inchi Key FVWJYYTZTCVBKE-ROUWMTJPSA-N
3D Structure

 

Calculated Properties
clogP 7.00
TPSA 40.46
HBD 2
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 32
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10231 Monteverdia spinosa No Low Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t

 

Bioassay ID NPASS ID Target Activity type Activity