General Characteristics
2D structure
NatID 172
Common Name Urs-12-ene-3β,16β,28α-triol,19beta-Methyl-30-Noroleana-12-Ene-3beta,16beta,28-Triol
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(CO)CC[C@H]1C
Inchi InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30+/m1/s1
Inchi Key IFEVAIDBZWSVBL-PYUIEKFYSA-N
3D Structure

 

Calculated Properties
clogP 5.97
TPSA 60.69
HBD 3
HBA 3
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9362 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