General Characteristics
2D structure
NatID 1063
Common Name NatID_1063
Molecular Formula C48H60O12
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 828.408 g/mol
Other names 1381793-73-2

 

Representations
Smiles CCCC(=O)C1=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(Cc2c(O)c(Cc3c(O)c4c(c(C(=O)CCC)c3O)OC(C)(C)C=C4)c(O)c(C(=O)CCC)c2O)C1=O
Inchi InChI=1S/C48H60O12/c1-10-14-32(49)35-40(54)29(23-28-38(52)27-20-21-47(7,8)60-44(27)36(42(28)56)33(50)15-11-2)39(53)30(41(35)55)24-31-43(57)37(34(51)16-12-3)46(59)48(9,45(31)58)22-19-26(6)18-13-17-25(4)5/h17,19-21,52-56,58-59H,10-16,18,22-24H2,1-9H3/b26-19+/t48-/m1/s1
Inchi Key QNDKXNIEIWTOKC-BKADRPOVSA-N
3D Structure

 

Calculated Properties
clogP 10.16
TPSA 219.12
HBD 7
HBA 12
Rotatable Bonds 18
Aromatic Rings 2
Heavy Atoms 60
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
9195 Elaphoglossum crassipes No Very High

 

Bioassay ID NPASS ID Target Activity type Activity