Summary

IMPPAT Phytochemical identifier: IMPHY001638

Phytochemical name: Caryoptoside

Synonymous chemical names:
caryoptoside

External chemical identifiers:
CID:15726439

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2OC=C(C3C2[C@@](C)(O)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H26O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6?,8-,9+,10?,11-,12+,13-,15?,16+,17+/m1/s1

InChIKey:
VIXATJMNFXMPDC-FUSKDXJMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCOC=CCC6[C@@]C)O)[C@H]C5)O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(=O)C1=COC(O[C@@H](C)OC)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.797

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Chemical structure download