Summary

IMPPAT Phytochemical identifier: IMPHY012373

Phytochemical name: 7beta-Hydroxy-8-epiiridodial glucoside

Synonymous chemical names:
7-beta-hydroxy-8-epiiridodial glucoside

External chemical identifiers:
CID:158101

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Chemical structure information

SMILES:
C[C@H]1CC[C@@H]2[C@H]1C(OC=C2)O[C@H]1O[C@H](C(O)O)[C@@]([C@@H]([C@H]1O)O)(C)O

InChI:
InChI=1S/C16H26O8/c1-7-3-4-8-5-6-22-14(9(7)8)24-15-10(17)11(18)16(2,21)12(23-15)13(19)20/h5-15,17-21H,3-4H2,1-2H3/t7-,8-,9-,10+,11+,12+,14?,15+,16-/m0/s1

InChIKey:
AHCVIJNMKOENQS-WDOHRPESSA-N

DeepSMILES:
C[C@H]CC[C@@H][C@H]5COC=C6)))O[C@H]O[C@H]CO)O))[C@@][C@@H][C@H]6O))O))C)O

Functional groups:
CC(O)O, CO, CO[C@@H](C)OC1CCC=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: 2.86

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Chemical structure download