Summary

IMPPAT Phytochemical identifier: IMPHY015108

Phytochemical name: (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one

Synonymous chemical names:
verticilone

External chemical identifiers:
CID:14162648

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Chemical structure information

SMILES:
C/C=C/C(=O)c1c(O)cc(cc1OC)OC

InChI:
InChI=1S/C12H14O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h4-7,14H,1-3H3/b5-4+

InChIKey:
ZKVIBKWHKHBWPT-SNAWJCMRSA-N

DeepSMILES:
C/C=C/C=O)ccO)cccc6OC))))OC

Functional groups:
cC(=O)/C=C/C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 1.086

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Chemical structure download