Summary

IMPPAT Phytochemical identifier: IMPHY007672

Phytochemical name: Azedarachin B

Synonymous chemical names:
azedarachin b

External chemical identifiers:
CID:102586008

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@H](O)[C@]23[C@H]([C@]1(C)[C@@H](OC2)OC(=O)C(C)C)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O

InChI:
InChI=1S/C32H42O11/c1-14(2)26(38)42-27-28(4)18-10-19(34)30(6)24(31(18,13-40-27)20(35)11-21(28)41-15(3)33)23(36)25(37)29(5)17(16-7-8-39-12-16)9-22-32(29,30)43-22/h7-8,12,14,17-22,24-25,27,34-35,37H,9-11,13H2,1-6H3/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+,32+/m0/s1

InChIKey:
IWWHKSITDUTKRB-JRWPYURWSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@H]O)[C@][C@H][C@]6C)[C@@H]OC6))OC=O)CC)C))))))C[C@H][C@@][C@@H]6C=O)[C@H]O)[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O

Functional groups:
CC(=O)OC, CC(C)=O, CO, CO[C@H](C)OC(C)=O, C[C@H]1O[C@@]1(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12

Scaffold Graph/Node level:
OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12

Scaffold Graph level:
CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12

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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: Lanostane, Tirucallane and Euphane triterpenoids, Limonoids

NP-Likeness score: 3.409

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Chemical structure download