Summary

IMPPAT Phytochemical identifier: IMPHY001690

Phytochemical name: Secoxyloganic acid

Synonymous chemical names:
secologanoside

External chemical identifiers:
CID:14136854, ZINC:ZINC000238761851

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Chemical structure information

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

InChI:
InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1

InChIKey:
RGTONEMDTVVDMY-GRTPNEQMSA-N

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

Functional groups:
C=CC, CC(=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=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: 2.675

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Chemical structure download