Summary

IMPPAT Phytochemical identifier: IMPHY008187

Phytochemical name: (2R,3R,4S,5R,6R)-2-(3,8-dimethylnaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
25-dimethyl-3-o-beta-d-glucopyranosylnaphthol

External chemical identifiers:
CID:636544

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](Oc2cc3c(C)cccc3cc2C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C18H22O6/c1-9-4-3-5-11-6-10(2)13(7-12(9)11)23-18-17(22)16(21)15(20)14(8-19)24-18/h3-7,14-22H,8H2,1-2H3/t14-,15+,16+,17-,18+/m1/s1

InChIKey:
WPJSPXRWMUIWMW-ICUGJSFKSA-N

DeepSMILES:
OC[C@H]O[C@H]OccccC)cccc6cc%10C))))))))))))[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2cc(OC3CCCCO3)ccc2c1

Scaffold Graph/Node level:
C1CCC(OC2CCC3CCCCC3C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3CCCCC3C2)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 Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.395

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Chemical structure download