Summary

IMPPAT Phytochemical identifier: IMPHY000162

Phytochemical name: Phyltetralin

Synonymous chemical names:
phyltetralin

External chemical identifiers:
CID:11223782, ZINC:ZINC000014654244, FDASRS:DN67OWS5VP, MolPort-039-338-967

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Chemical structure information

SMILES:
COC[C@H]1Cc2cc(OC)c(cc2[C@H]([C@@H]1COC)c1ccc(c(c1)OC)OC)OC

InChI:
InChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19-,24-/m1/s1

InChIKey:
CZZKSEXMNQGXJU-ROMRWMGNSA-N

DeepSMILES:
COC[C@H]CcccOC))ccc6[C@H][C@@H]%10COC))))cccccc6)OC)))OC)))))))))OC

Functional groups:
COC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)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: 1.146

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Chemical structure download