Summary

IMPPAT Phytochemical identifier: IMPHY001578

Phytochemical name: 8-Epiiridotrial glucoside

Synonymous chemical names:
boschnaloside

External chemical identifiers:
CID:155942, ChEMBL:CHEMBL3622813, ChEBI:2320, ZINC:ZINC000004102146, SureChEMBL:SCHEMBL9058000

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Chemical structure information

SMILES:
O=CC1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1

InChIKey:
MRIFZKMKTDPBHR-XLOWEYQUSA-N

DeepSMILES:
O=CC=CO[C@H][C@H][C@@H]6CC[C@H]5C))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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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: 3.085

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Chemical structure download