Summary

IMPPAT Phytochemical identifier: IMPHY012369

Phytochemical name: Secologanin dimethyl acetal

Synonymous chemical names:
secologanin dimethyl acetal

External chemical identifiers:
CID:157140, ChEMBL:CHEMBL464473, ZINC:ZINC000031457890, MolPort-039-052-682

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Chemical structure information

SMILES:
COC(C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC

InChI:
InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19+/m1/s1

InChIKey:
HUVIXLWRQSMCLN-PXRCHJMLSA-N

DeepSMILES:
COCC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))OC

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

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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: 2.465

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Chemical structure download