Summary

IMPPAT Phytochemical identifier: IMPHY000156

Phytochemical name: Imperanene

Synonymous chemical names:
imperanene

External chemical identifiers:
CID:10903632, ChEMBL:CHEMBL476080, ZINC:ZINC000014516504

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Chemical structure information

SMILES:
OC[C@@H](Cc1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O

InChI:
InChI=1S/C19H22O5/c1-23-18-10-13(5-7-16(18)21)3-4-15(12-20)9-14-6-8-17(22)19(11-14)24-2/h3-8,10-11,15,20-22H,9,12H2,1-2H3/b4-3+/t15-/m1/s1

InChIKey:
RCQPYMXHGRTMOZ-NHZBNJEXSA-N

DeepSMILES:
OC[C@@H]Ccccccc6)OC)))O))))))/C=C/cccccc6)OC)))O

Functional groups:
CO, c/C=C/C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)CCc1ccccc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.208

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Chemical structure download