Summary

IMPPAT Phytochemical identifier: IMPHY000512

Phytochemical name: Purpurin A

Synonymous chemical names:
purpurin a

Chemical structure information

SMILES:
N#C/C(=Cc1ccc(c(c1)CC=C(C)C)O)/C(=C/c1ccc(c(c1)CC=C(C)C)O)/C#N

InChI:
InChI=1S/C28H28N2O2/c1-19(2)5-9-23-13-21(7-11-27(23)31)15-25(17-29)26(18-30)16-22-8-12-28(32)24(14-22)10-6-20(3)4/h5-8,11-16,31-32H,9-10H2,1-4H3/b25-15+,26-16+

InChIKey:
HLKVIBAPKJHKOQ-RYQLWAFASA-N

DeepSMILES:
N#C/C=Ccccccc6)CC=CC)C)))))O))))))/C=C/cccccc6)CC=CC)C)))))O))))))/C#N

Functional groups:
CC=C(C)C, c/C=C(C#N)/C(C#N)=C/c, cO

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Molecular scaffolds

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

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: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.576

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Chemical structure download