General Characteristics
2D structure
NatID 1460
Common Name NatID_1460
Molecular Formula C17H20N2O5
Chemical Class Azolidines > Imidazolidines
Molecular Weight 332.137 g/mol
Other names 923582-49-4

 

Representations
Smiles C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]1NC(=O)N[C@H]12
Inchi InChI=1S/C17H20N2O5/c1-4-5-6-7-8(20)9-10-11-12(19-15(23)18-11)16(2,13(9)21)14(22)17(10,3)24/h4-7,10-12,20,24H,1-3H3,(H2,18,19,23)/b5-4+,7-6+,9-8-/t10-,11-,12-,16-,17+/m1/s1
Inchi Key NODJPSIQFZDTJH-SSUUWWSHSA-N
3D Structure

 

Calculated Properties
clogP 0.52
TPSA 115.73
HBD 4
HBA 5
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10096 Marquandomyces marquandii No Low Cabrera, G. M., Butler, M., Rodriguez, M. A., Godeas, A., Haddad, R., & Eberlin, M. N. (2006). A Sorbicillinoid Urea from an Intertidal Paecilomyces marquandii. Journal of Natural Products, 69(12), 1806–1808. https://doi.org/10.1021/np060315d

 

Bioassay ID NPASS ID Target Activity type Activity