Summary

SMILES: C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@@H]2C[C@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C
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-/m0/s1
InChIKey: FTNJWQUOZFUQQJ-GEPYADMXSA-N
DeepSMILES: C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))[C@]O[C@@]3C)[C@@H]C[C@H]6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C=O)OC)))))))))\C
Scaffold Graph/Node/Bond level: C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32
Scaffold Graph/Node level: C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23
Scaffold Graph level: C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32
Functional groups: C/C=C(\C)C(=O)OC; CC(=O)OC; COC(=O)[C@](O)(C)OC; COC; CO; C[C@@]1(C)O[C@]1(C)C; CO[C@H]1CC=CO1; COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids

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Synonymous chemical names:
azadirachtin a, azadirachtin-a

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External chemical identifiers:
CID:CID_44584063; ChEMBL:CHEMBL506084; ZINC:ZINC000049898176

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Chemical structure download