General Characteristics
2D structure
NatID 1363
Common Name NatID_1363
Molecular Formula C27H40O4
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 428.293 g/mol
Other names 19667-12-0

 

Representations
Smiles CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC(=O)[C@@H]2[C@@H]([C@]3(C)CCC(=O)O3)CC[C@]21C
Inchi InChI=1S/C27H40O4/c1-23(2)18-8-13-25(4)19(24(18,3)11-9-20(23)29)15-17(28)22-16(7-12-26(22,25)5)27(6)14-10-21(30)31-27/h16,18-19,22H,7-15H2,1-6H3/t16-,18-,19+,22-,24-,25+,26+,27-/m0/s1
Inchi Key RIPHFLSMVDOKMW-OGTCUWATSA-N
3D Structure

 

Calculated Properties
clogP 5.52
TPSA 60.44
HBD 0
HBA 4
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9743 Ibicella lutea No Very High Simirgiotis, M. J., Jiménez, C., Rodríguez, J., Giordano, O. S., & Tonn, C. E. (2003). New Dammarane Triterpenes from the Aerial Parts of Ibicella lutea Grown in Argentina. Journal of Natural Products, 66(12), 1586–1592. https://doi.org/10.1021/np030273i

 

Bioassay ID NPASS ID Target Activity type Activity