General Characteristics
2D structure
NatID 1356
Common Name NatID_1356
Molecular Formula C30H50O2
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 442.381 g/mol
Other names

 

Representations
Smiles C[C@@H]1[C@H]2[C@H]3CC[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[C@H]2O[C@]21C
Inchi InChI=1S/C30H50O2/c1-18-24-19-9-10-21-27(5)13-12-22(31)25(2,3)20(27)11-14-29(21,7)28(19,6)16-15-26(24,4)17-23-30(18,8)32-23/h18-24,31H,9-17H2,1-8H3/t18-,19-,20+,21-,22+,23-,24+,26+,27+,28-,29-,30+/m1/s1
Inchi Key QMMPUVTYKLBJCT-HHKBIDDTSA-N
3D Structure

 

Calculated Properties
clogP 7.24
TPSA 32.76
HBD 1
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
9730 Nassauvia axillaris No Very High Kotowicz, C., Catalán, C. A. N., Griffin, C. L., & Herz, W. (2005). Triterpenes and other constituents of Nassauvia axillaris. Biochemical Systematics and Ecology, 33(7), 737–742. https://doi.org/10.1016/j.bse.2004.12.008

 

Bioassay ID NPASS ID Target Activity type Activity