Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008561

Phytochemical name: Pedicinin

Synonymous chemical names:
pedicinin, Pedicinin

External chemical identifiers:
CID:CID_5385399, SureChEMBL:SCHEMBL6866859

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Chemical structure information

SMILES:
COC1=C(O)C(=O)C(=C(C1=O)O)C(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+

InChIKey:
HYSJQRYYQGEYMY-BQYQJAHWSA-N

DeepSMILES:
COC=CO)C=O)C=CC6=O))O))C=O)/C=C/cccccc6

Functional groups:
c/C=C/C(=O)C1=C(O)C(=O)C(OC)=C(O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(C(=O)C=Cc2ccccc2)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(C(O)CCC2CCCCC2)C1

Scaffold Graph level:
CC1CCC(C)C(C(C)CCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Cyclic polyketides, Flavonoids

NP Classifier Class: Chalcones, Simple cyclic polyketides

NP-Likeness score: 0.975

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Chemical structure download