Summary

IMPPAT Phytochemical identifier: IMPHY013604

Phytochemical name: Isolintetralin

Synonymous chemical names:
isolintetralin

External chemical identifiers:
CID:101241675, ZINC:ZINC000014435186, MolPort-039-338-966

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Chemical structure information

SMILES:
COC[C@@H]1[C@@H](COC)Cc2c([C@H]1c1ccc(c(c1)OC)OC)cc1c(c2)OCO1

InChI:
InChI=1S/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1

InChIKey:
MMIPPOIFVHVHAK-JTUHZDRVSA-N

DeepSMILES:
COC[C@@H][C@@H]COC)))Ccc[C@H]6cccccc6)OC)))OC)))))))cccc6)OCO5

Functional groups:
COC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CC4OCOC4CC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CC4CCCC4CC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.292

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Chemical structure download