General Characteristics
2D structure
NatID 1066
Common Name NatID_1066
Molecular Formula C42H56O8
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 688.398 g/mol
Other names 1381793-67-4 1381793-68-5

 

Representations
Smiles CCCC(=O)C1=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(Cc2c(O)c3c(c(C(=O)CCC)c2O)OC(C)(CCC=C(C)C)C=C3)C1=O
Inchi InChI=1S/C42H56O8/c1-10-14-31(43)33-36(46)29(35(45)28-20-22-41(8,50-38(28)33)21-13-17-26(5)6)24-30-37(47)34(32(44)15-11-2)40(49)42(9,39(30)48)23-19-27(7)18-12-16-25(3)4/h16-17,19-20,22,45-46,48-49H,10-15,18,21,23-24H2,1-9H3/b27-19+/t41?,42-/m1/s1
Inchi Key ODKLRGUOYGJPRG-UIWJXHPXSA-N
3D Structure

 

Calculated Properties
clogP 10.20
TPSA 141.36
HBD 4
HBA 8
Rotatable Bonds 16
Aromatic Rings 1
Heavy Atoms 50
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9198 Elaphoglossum crassipes No Very High

 

Bioassay ID NPASS ID Target Activity type Activity