Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017950

Phytochemical name: Oxyimperatorin

Synonymous chemical names:
Oxyimperatorin

External chemical identifiers:
CID:CID_182251, ChEMBL:CHEMBL346814, SureChEMBL:SCHEMBL19346337, Molport-001-740-264

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1

InChI:
InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3

InChIKey:
CTJZWFCPUDPLME-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cOCCOC3C)C))))))ccc6)cco5

Functional groups:
c=O, coc, cOC, CC1OC1(C)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000238

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3c(OCC3CO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3C(OCC3CO3)C2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3C(CCC3CC3)C2C1

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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

NP-Likeness score: 1.954

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Chemical structure download