azadirachtin

Identification (Source:EPA,EU)

ID 1325
Name azadirachtin
CAS 11141-17-6
IUPAC
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
CIPAC
EPA Code
Formula C35H44O16
SMILES O1[C@]2([C@]1(C([H])([H])[H])[C@]([H])([C@@](C([H])=C([H])O3)([C@]3([H])O4)O[H])C([H])([H])[C@@]24[H])[C@]5(C([H])([H])[H])[C@@]([H])([C@@]6([H])[C@@]([H])([C@](C(=O)OC([H])([H])[H])(C([H])([H])O6)[C@@]([H])(C([H])([H])[C@]7([H])OC(\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])=O)OC(C([H])([H])[H])=O)[C@@]7(C([H])([H])O8)[C@@]5([H])[C@]8(C(=O)OC([H])([H])[H])O[H])O[H]
Status Approved

Classification

Mode of Action
Pesticide Type
Chemical Group
Classification botanical insecticides

Properties (Source:PubChem)

Molecular Weight 720.71425
Physical State
AlogP -1.451
H-Bond Donor 3
H-Bond Acceptor 16
Surface Area 653.79
Polar Surface Area 215.33

Structure



ChemMapper Search Option (Docunmentation of ChemMapper)

3D similarity method

2D similarity method

Compound Database



Bioactivity Database

KEGG (5,928)

PDB (7,072)


Similarity Threshold

Related targets

Target Name RScore (About this table)
Acetylcholinesterase 125(1,2,4,5) Details
caspase (protein family or complex) 112(1,2,2,2) Details
beta actin 83(1,1,1,3) Details
hemoglobin (protein family or complex) 82(1,1,1,2) Details
tumor necrosis factor 81(1,1,1,1) Details
cyclooxygenase 2 81(1,1,1,1) Details
p65 81(1,1,1,1) Details
TP53 44(0,1,3,4) Details
PCNA 33(0,1,1,3) Details
bcl 2 31(0,1,1,1) Details
Glutathione S transferase pi 31(0,1,1,1) Details
cyclin D1 31(0,1,1,1) Details
survivin 31(0,1,1,1) Details
cytochrome c 31(0,1,1,1) Details
APAF 1 31(0,1,1,1) Details
PARP 31(0,1,1,1) Details
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Node List

ID Name Type

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