General Characteristics
2D structure
NatID 1355
Common Name NatID_1355
Molecular Formula C30H50O3
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 458.376 g/mol
Other names

 

Representations
Smiles C[C@H](C(=O)O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Inchi InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
Inchi Key FEHZXRNYETYZHE-JPDMIGHKSA-N
3D Structure

 

Calculated Properties
clogP 7.17
TPSA 57.53
HBD 2
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9729 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