Summary

IMPPAT Phytochemical identifier: IMPHY004458

Phytochemical name: Azralidoside

Synonymous chemical names:
azralidoside

External chemical identifiers:
CID:5321362

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Chemical structure information

SMILES:
CCC1CC(CCCCCCCCCCCCCCCCC(C(CC)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C1

InChI:
InChI=1S/C40H74O12/c1-5-26(3)30(51-40-38(47)36(45)34(43)31(52-40)25-48-39-37(46)35(44)33(42)27(4)49-39)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-23-28(6-2)24-32(41)50-29/h26-31,33-40,42-47H,5-25H2,1-4H3/t26?,27-,28?,29?,30?,31+,33-,34+,35+,36-,37+,38+,39+,40+/m0/s1

InChIKey:
HYEQMLYEKGTZJK-BPSDOJORSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCC))C))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))OC=O)C6

Functional groups:
CO, COC(C)=O, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(CCCCCCCCCCCCCCCCCOC2CCCC(COC3CCCCO3)O2)O1

Scaffold Graph/Node level:
OC1CCCC(CCCCCCCCCCCCCCCCCOC2CCCC(COC3CCCCO3)O2)O1

Scaffold Graph level:
CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(CCC3CCCCC3)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Fatty acids

NP-Likeness score: 1.519

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Chemical structure download