Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001240

Phytochemical name: Imperatorin

Synonymous chemical names:
imperatorin(marmelosin), imperatorin, Imperatorin, Marmelide, ammidin, marmelosin, marmelosin (imperatorin), marmelide

External chemical identifiers:
CID:CID_10212, ChEMBL:CHEMBL453805, ChEBI:CHEBI:5885, ZINC:ZINC000000001904, FDASRS:K713N25C78, SureChEMBL:SCHEMBL50437, MolPort-000-881-264

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Chemical structure information

SMILES:
CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C

InChI:
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3

InChIKey:
OLOOJGVNMBJLLR-UHFFFAOYSA-N

DeepSMILES:
CC=CCOccoccc5ccc9oc=O)cc6))))))))))))))))C

Functional groups:
CC=C(C)C, cOC, coc, c=O

Link to spectral information:
MSBNK-NaToxAq-NA003027, MSBNK-NaToxAq-NA003397, MSBNK-NaToxAq-NA003396, MSBNK-NaToxAq-NA003395, MSBNK-NaToxAq-NA003394, MSBNK-NaToxAq-NA003030, MSBNK-NaToxAq-NA003398, MSBNK-NaToxAq-NA003028, MSBNK-NaToxAq-NA003026, MSBNK-NaToxAq-NA003029, MSBNK-NaToxAq-NA002646, MSBNK-NaToxAq-NA002645, MSBNK-NaToxAq-NA002644, MSBNK-NaToxAq-NA002643, MSBNK-NaToxAq-NA002249, MSBNK-NaToxAq-NA002248, MSBNK-NaToxAq-NA002247, MSBNK-NaToxAq-NA002246, MSBNK-NaToxAq-NA002245, MSBNK-NaToxAq-NA002647

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.567

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Chemical structure download