General Characteristics
2D structure
NatID 1098
Common Name NatID_1098
Molecular Formula C35H44O16
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 720.263 g/mol
Other names

 

Representations
Smiles C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32
Inchi InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
Inchi Key FTNJWQUOZFUQQJ-NDAWSKJSSA-N
3D Structure

 

Calculated Properties
clogP -0.20
TPSA 215.34
HBD 3
HBA 16
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 51
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 16

 

Experiments
EID Source Semisynthetic? Confidence level References
9247 Dolichandra cynanchoides No Very High Díaz Napal, G., Carpinella, M., & Palacios, S. (2016). Insecticidal Properties of a Highly Potent Wax Isolated from Dolichandra cynanchoides Cham. Molecules, 21(8), 1039. https://doi.org/10.3390/molecules21081039

 

Bioassay ID NPASS ID Target Activity type Activity