Summary

IMPPAT Phytochemical identifier: IMPHY012376

Phytochemical name: Hunterioside

Synonymous chemical names:
hunterioside

External chemical identifiers:
CID:158353

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Chemical structure information

SMILES:
OCC1OC(OCC2OC(OC3OC=C(C(C3C=C)CC3NCCc4c3[nH]c3c4cccc3)C(=O)O)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C32H42N2O14/c1-2-13-16(9-19-22-15(7-8-33-19)14-5-3-4-6-18(14)34-22)17(29(42)43)11-44-30(13)48-32-28(41)26(39)24(37)21(47-32)12-45-31-27(40)25(38)23(36)20(10-35)46-31/h2-6,11,13,16,19-21,23-28,30-41H,1,7-10,12H2,(H,42,43)

InChIKey:
CTPVWRJHVRXFPI-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCOCOC=CCC6C=C)))CCNCCcc6[nH]cc5cccc6)))))))))))))))C=O)O)))))))CCC6O))O))O)))))))CCC6O))O))O

Functional groups:
C=CC, CNC, CO, COC(C)OC, COC(C)OC1CCC(C(=O)O)=CO1, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCC(COC3CCCCO3)O2)O1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CC(CC4NCCC5C6CCCCC6NC45)CCO3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCC(CC4CCCC5C6CCCCC6CC45)C3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.971

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Chemical structure download