Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014487

Phytochemical name: Primin

Synonymous chemical names:
primin

External chemical identifiers:
CID:CID_84800, ChEMBL:CHEMBL451919, ChEBI:CHEBI:8413, ZINC:ZINC000001531806, FDASRS:580KA9SG8W, SureChEMBL:SCHEMBL362895, MolPort-006-069-349

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Chemical structure information

SMILES:
CCCCCC1=CC(=O)C=C(C1=O)OC

InChI:
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

InChIKey:
WLWIMKWZMGJRBS-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=CC=O)C=CC6=O))OC

Functional groups:
COC1=CC(=O)C=C(C)C1=O

Link to spectral information:
MSBNK-NaToxAq-NA003633, MSBNK-NaToxAq-NA003632, MSBNK-NaToxAq-NA003631, MSBNK-NaToxAq-NA003630, MSBNK-NaToxAq-NA003629, MSBNK-NaToxAq-NA002888, MSBNK-NaToxAq-NA002886, MSBNK-NaToxAq-NA002887, MSBNK-NaToxAq-NA002884, MSBNK-NaToxAq-NA002495, MSBNK-NaToxAq-NA002494, MSBNK-NaToxAq-NA002493, MSBNK-NaToxAq-NA002492, MSBNK-NaToxAq-NA002491, MSBNK-NaToxAq-NA002885

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Benzoquinones

NP-Likeness score: 2.14

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Chemical structure download