Summary

IMPPAT Phytochemical identifier: IMPHY007657

Phytochemical name: Azedarachin C

Synonymous chemical names:
azedarachin c

External chemical identifiers:
CID:10348330, ZINC:ZINC000255230805

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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[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O

InChI:
InChI=1S/C32H42O10/c1-15(2)26(37)41-27-29(5)20-10-21(35)30(6)25(31(20,14-39-27)22(36)11-23(29)40-16(3)33)19(34)12-28(4)18(17-7-8-38-13-17)9-24-32(28,30)42-24/h7-8,13,15,18,20-25,27,35-36H,9-12,14H2,1-6H3/t18-,20-,21+,22-,23+,24+,25-,27-,28-,29+,30+,31+,32+/m0/s1

InChIKey:
LYPRXGBHIMCFLS-DFRPONFISA-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[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: 3.404

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Chemical structure download