General Characteristics
2D structure
NatID 1680
Common Name NatID_1680
Molecular Formula C42H58O9
Chemical Class Benzopyrans > 1-benzopyrans
Molecular Weight 706.408 g/mol
Other names 1381793-72-1

 

Representations
Smiles CCCC(=O)C1=C(O)C(C)(CC=C(C)CCC=C(C)C)C(O)=C(Cc2c(O)c(C(=O)CCC)c(O)c3c2OC(C)(C)C2CCC(C)(O)CC32)C1=O
Inchi InChI=1S/C42H58O9/c1-10-13-29(43)32-34(45)25(37-31(36(32)47)27-22-41(8,50)19-18-28(27)40(6,7)51-37)21-26-35(46)33(30(44)14-11-2)39(49)42(9,38(26)48)20-17-24(5)16-12-15-23(3)4/h15,17,27-28,45,47-50H,10-14,16,18-22H2,1-9H3
Inchi Key GYVZEXMJRGRJHN-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 9.09
TPSA 161.59
HBD 5
HBA 9
Rotatable Bonds 13
Aromatic Rings 1
Heavy Atoms 51
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10399 Elaphoglossum crassipes No Low

 

Bioassay ID NPASS ID Target Activity type Activity