Summary

IMPPAT Phytochemical identifier: IMPHY000441

Phytochemical name: 4-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one

Synonymous chemical names:
myzodendrone

External chemical identifiers:
CID:101260815, ZINC:ZINC000257474758

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](Oc2cc(CCC(=O)C)ccc2O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3/t12-,13-,14+,15-,16-/m0/s1

InChIKey:
LMPCSMHAJDXHSV-QMHWVQJVSA-N

DeepSMILES:
OC[C@@H]O[C@H]OcccCCC=O)C))))ccc6O))))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(C)=O, 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: Shikimates and Phenylpropanoids

NP-Likeness score: 1.985

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Chemical structure download