Summary

IMPPAT Phytochemical identifier: IMPHY006813

Phytochemical name: Nirtetralin

Synonymous chemical names:
nirtetralin

External chemical identifiers:
CID:10477792, ChEMBL:CHEMBL453822, ZINC:ZINC000038940226

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Chemical structure information

SMILES:
COC[C@@H]1Cc2cc3OCOc3c(c2[C@@H]([C@H]1COC)c1ccc(c(c1)OC)OC)OC

InChI:
InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1

InChIKey:
LHQDZANQXMRHIV-XGHQBKJUSA-N

DeepSMILES:
COC[C@@H]CcccOCOc5cc9[C@@H][C@H]%13COC))))cccccc6)OC)))OC))))))))OC

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: 1.418

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Chemical structure download