Summary

IMPPAT Phytochemical identifier: IMPHY005420

Phytochemical name: Secoxyloganin

Synonymous chemical names:
secoxyloganin

External chemical identifiers:
CID:162868, ChEBI:132712, ZINC:ZINC000031157290, MolPort-001-740-876

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Chemical structure information

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

InChI:
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1

InChIKey:
MQLSOVRLZHTATK-PEYNGXJCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=COC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)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: Secoiridoid monoterpenoids

NP-Likeness score: 2.574

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Chemical structure download