General Characteristics
2D structure
NatID 1064
Common Name NatID_1064
Molecular Formula C37H50O9
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 638.345 g/mol
Other names 1381793-70-9 1381793-71-0

 

Representations
Smiles CCCC(=O)C1=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(Cc2c(O)c(C(=O)CCC)c(O)c3c2OC(C)(C)C(O)C3)C1=O
Inchi InChI=1S/C37H50O9/c1-9-12-25(38)28-30(41)22(33-23(31(28)42)19-27(40)36(6,7)46-33)18-24-32(43)29(26(39)13-10-2)35(45)37(8,34(24)44)17-16-21(5)15-11-14-20(3)4/h14,16,27,40-42,44-45H,9-13,15,17-19H2,1-8H3/b21-16+/t27?,37-/m1/s1
Inchi Key PVYCRCPLRUGTRD-RZYBKSFUSA-N
3D Structure

 

Calculated Properties
clogP 7.36
TPSA 161.59
HBD 5
HBA 9
Rotatable Bonds 13
Aromatic Rings 1
Heavy Atoms 46
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9196 Elaphoglossum crassipes No Very High

 

Bioassay ID NPASS ID Target Activity type Activity