General Characteristics
2D structure
NatID 175
Common Name Urs-12-ene-3β,22α-diol,19beta-Methyl-30-Noroleana-12-Ene-3beta,22alpha-Diol
Molecular Formula C30H50O2
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 442.381 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)CC[C@@]2(C)[C@@H](O)C[C@H]1C
Inchi InChI=1S/C30H50O2/c1-18-17-24(32)28(6)15-16-29(7)20(25(28)19(18)2)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24+,25+,27+,28+,29-,30-/m1/s1
Inchi Key NLDHMADEDHYUNK-LTMXSULISA-N
3D Structure

 

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

 

Experiments
EID Source Semisynthetic? Confidence level References
9363 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