Summary

IMPPAT Phytochemical identifier: IMPHY006189

Phytochemical name: Virolin

Synonymous chemical names:
virolin

External chemical identifiers:
CID:6440407, ChEMBL:CHEMBL464725

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Chemical structure information

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

InChI:
InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1

InChIKey:
NUDWCJJMQATDKB-NPNYKPOCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCOc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCOC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)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: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.738

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Chemical structure download