Summary

IMPPAT Phytochemical identifier: IMPHY003493

Phytochemical name: Secologanate

Synonymous chemical names:
secologanic acid

External chemical identifiers:
CID:439612, ChEBI:9075, SureChEMBL:SCHEMBL2135809

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Chemical structure information

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

InChI:
InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

InChIKey:
PUEUIRDVQIKCCG-ZASXJUAOSA-N

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

Functional groups:
C=CC, CC=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: 3.028

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Chemical structure download