General Characteristics
2D structure
NatID 1067
Common Name NatID_1067
Molecular Formula C37H48O8
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 620.335 g/mol
Other names 1381789-44-1

 

Representations
Smiles CCCC(=O)C1=C(O)[C@](C)(C/C=C(\C)C/C=C/C(C)(C)O)C(O)=C(Cc2cc(C(=O)CCC)c3c(c2O)C=CC(C)(C)O3)C1=O
Inchi InChI=1S/C37H48O8/c1-9-12-27(38)25-20-23(30(40)24-16-18-36(6,7)45-32(24)25)21-26-31(41)29(28(39)13-10-2)34(43)37(8,33(26)42)19-15-22(3)14-11-17-35(4,5)44/h11,15-18,20,40,42-44H,9-10,12-14,19,21H2,1-8H3/b17-11+,22-15+/t37-/m1/s1
Inchi Key CHADDMYNAGMZFK-LRNUJXEQSA-N
3D Structure

 

Calculated Properties
clogP 7.74
TPSA 141.36
HBD 4
HBA 8
Rotatable Bonds 13
Aromatic Rings 1
Heavy Atoms 45
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9199 Elaphoglossum crassipes No Very High

 

Bioassay ID NPASS ID Target Activity type Activity