Summary

IMPPAT Phytochemical identifier: IMPHY010918

Phytochemical name: 10-Methylixoside

Synonymous chemical names:
10-methylixoside, 10-methyllixoside, ixoside, 10-methyl

External chemical identifiers:
CID:44583802, ChEMBL:CHEMBL498245, ZINC:ZINC000040431255

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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)OC)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H22O11/c1-25-15(24)7-3-2-6-8(14(22)23)5-26-16(10(6)7)28-17-13(21)12(20)11(19)9(4-18)27-17/h3,5-6,9-13,16-21H,2,4H2,1H3,(H,22,23)/t6-,9-,10+,11-,12+,13-,16+,17+/m1/s1

InChIKey:
DKSFGHQZRXXSTP-VRZJFIGOSA-N

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

Functional groups:
CC=C(C)C(=O)OC, 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: 2.528

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Chemical structure download