General Characteristics
2D structure
NatID 1402
Common Name NatID_1402
Molecular Formula C30H50O
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 426.386 g/mol
Other names

 

Representations
Smiles C=C(CC/C=C(\C)CCC=C(C)C)[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
Inchi InChI=1S/C30H50O/c1-24(2)14-9-16-26(5)18-11-19-28(7)21-13-23-30(31)29(8)22-12-20-27(6)17-10-15-25(3)4/h14-15,18,20-21,30-31H,8-13,16-17,19,22-23H2,1-7H3/b26-18+,27-20+,28-21+/t30-/m0/s1
Inchi Key MUINNOMLJWUSBP-NMDYEXQKSA-N
3D Structure

 

Calculated Properties
clogP 9.58
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 16
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9988 Croton hieronymi No High Catalán, C. A. N., de Heluani, C. S., Kotowicz, C., Gedris, T. E., & Herz, W. (2003). A linear sesterterpene, two squalene derivatives and two peptide derivatives from Croton hieronymi. Phytochemistry, 64(2), 625–629. https://doi.org/10.1016/s0031-9422(03)00202-4

 

Bioassay ID NPASS ID Target Activity type Activity