Summary

IMPPAT Phytochemical identifier: IMPHY014651

Phytochemical name: 2-Methyl-3-glucosyloxy-5-isopropyl phenol

Synonymous chemical names:
2-methyl-3-glucosyloxy-5-isopropyl phenol, 2-methyl-3-glucosyloxy-5-isopropylphenol

External chemical identifiers:
CID:129829285

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Chemical structure information

SMILES:
OC[C@H]1OC(Oc2cc(cc(c2C)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H24O7/c1-7(2)9-4-10(18)8(3)11(5-9)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3/t12-,13-,14+,15-,16?/m1/s1

InChIKey:
KKDBPBRQLCHZDX-IWQYDBTJSA-N

DeepSMILES:
OC[C@H]OCOcccccc6C))O)))CC)C))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO, cOC(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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 1.952

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Chemical structure download