General Characteristics
2D structure
NatID 1061
Common Name NatID_1061
Molecular Formula C47H58O13
Chemical Class Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
Molecular Weight 830.388 g/mol
Other names

 

Representations
Smiles CC/C=C(/OC(C)=O)C1=C(OC(C)=O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(OC(C)=O)=C(Cc2c3c(c(OC(C)=O)c(C(=O)CCC)c2OC(C)=O)C=CC(C)(C)O3)C1=O
Inchi InChI=1S/C47H58O13/c1-14-17-36(53)38-42(56-29(7)49)33-22-23-46(11,12)60-41(33)35(43(38)57-30(8)50)25-34-40(54)39(37(18-15-2)55-28(6)48)45(59-32(10)52)47(13,44(34)58-31(9)51)24-21-27(5)20-16-19-26(3)4/h18-19,21-23H,14-17,20,24-25H2,1-13H3/b27-21+,37-18+/t47-/m1/s1
Inchi Key RTNNGESRPWVNIF-KINPDFFRSA-N
3D Structure

 

Calculated Properties
clogP 9.41
TPSA 174.87
HBD 0
HBA 13
Rotatable Bonds 17
Aromatic Rings 1
Heavy Atoms 60
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 13

 

Experiments
EID Source Semisynthetic? Confidence level References
9193 Elaphoglossum crassipes No Very High

 

Bioassay ID NPASS ID Target Activity type Activity