Summary

IMPPAT Phytochemical identifier: IMPHY012543

Phytochemical name: Auriculoside

Synonymous chemical names:
auriculoside

External chemical identifiers:
CID:442260, ChEBI:2929, SureChEMBL:SCHEMBL4743855

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)[C@@H]2CCc3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1

InChIKey:
IJMWYFHXJWRHQH-PSWNVJQFSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC)))O)))[C@@H]CCccO6)cccc6))O))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(OC2CCCCO2)cc(C2CCc3ccccc3O2)c1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(C3CCC4CCCCC4O3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavans

NP-Likeness score: 2.209

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Chemical structure download