Azadirachtin
dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Molecular Identity
Azadirachtin
dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID: 5281303
Azadirachtin A is a member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has a role as a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, an epoxide, a secondary alcohol, an organic heterotetracyclic compound, an azadirachtin, an acetate ester, an enoate ester and a cyclic hemiketal.
2D Structure
Properties
C35H44O16
Molecular Formula
720.70
Molecular Weight
g/mol
720.2629
Exact Mass
Da
-0.6
XLogP
Drug-like (Lipinski: < 5)
215
TPSA
May have limited oral absorption
3
H-Bond Donors
16
H-Bond Acceptors
1660
Complexity
SMILES
Canonical SMILES
SMILES: CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)CIsomeric SMILES
SMILES: C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)CSynonyms(20)
azadirachtinAzadirachtin A11141-17-6NimbicidineNeemAzalbioneemNimurinOrnazinAzatinSuneemSuperneemEcozinGronimOikosSafer BioNEEM
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Azadirachtin
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