Summary

IMPPAT Phytochemical identifier: IMPHY010453

Phytochemical name: Orcinol glucoside

Synonymous chemical names:
sakakin

External chemical identifiers:
CID:12315192, ChEMBL:CHEMBL2425246, ZINC:ZINC000031158791, SureChEMBL:SCHEMBL2997824, MolPort-005-944-700

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1

InChIKey:
YTXIGTCAQNODGD-UJPOAAIJSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccC)ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 2.174

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Chemical structure download