Summary

IMPPAT Phytochemical identifier: IMPHY013885

Phytochemical name: Aloesin

Synonymous chemical names:
aloesin

External chemical identifiers:
CID:160190, ChEBI:2608, ZINC:ZINC000004097839, FDASRS:Y27M69Y8ES, SureChEMBL:SCHEMBL6936841, MolPort-044-183-260

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C

InChI:
InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

InChIKey:
HKIKAXXIWJHWLY-ZIIYPAMZSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6ocCC=O)C)))cc6=O)))))))C

Functional groups:
CC(C)=O, CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CCOC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CCCC2C1CCCC2C1CCCCC1

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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 Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.1

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Chemical structure download