Summary

IMPPAT Phytochemical identifier: IMPHY012564

Phytochemical name: Loganin pentaacetate

Synonymous chemical names:
loganin pentaacetate

External chemical identifiers:
CID:443344, ChEBI:6514, ZINC:ZINC000004102158

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1

InChIKey:
AEJMLRVPTZEQEF-HISSRJBZSA-N

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

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

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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: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Hexacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.907

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Chemical structure download