Summary

IMPPAT Phytochemical identifier: IMPHY013467

Phytochemical name: Ixoside

Synonymous chemical names:
ixoside

External chemical identifiers:
CID:44583801, ChEMBL:CHEMBL498244, ZINC:ZINC000040973915

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h2,4-5,8-12,15-20H,1,3H2,(H,21,22)(H,23,24)/t5-,8-,9+,10-,11+,12-,15+,16+/m1/s1

InChIKey:
AYRQUPRKTDTPEN-SQQPMCIGSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=CC5))C=O)O)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(C)C(=O)O, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(C=COC2OC2CCCCO2)C1

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: 2.557

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Chemical structure download