General Characteristics
2D structure
NatID 1157
Common Name NatID_1157
Molecular Formula C30H50O3
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 458.376 g/mol
Other names

 

Representations
Smiles C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)[C@@H](O)C[C@H]1C
Inchi InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h9,17-18,20-25,31-33H,10-16H2,1-8H3/t17-,18+,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1
Inchi Key BEGONBGYCMTFIR-RZAVEIDBSA-N
3D Structure

 

Calculated Properties
clogP 5.97
TPSA 60.69
HBD 3
HBA 3
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9365 Nardophyllum bryoides No Very High Sánchez, M., Mazzuca, M., Veloso, M. J., Fernández, L. R., Siless, G., Puricelli, L., & Palermo, J. A. (2010). Cytotoxic terpenoids from Nardophyllum bryoides. Phytochemistry, 71(11–12), 1395–1399. https://doi.org/10.1016/j.phytochem.2010.04.019

 

Bioassay ID NPASS ID Target Activity type Activity