Summary

IMPPAT Phytochemical identifier: IMPHY004524

Phytochemical name: 5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one

Synonymous chemical names:
(+)-oxypeucedanin

External chemical identifiers:
CID:53316971, ChEMBL:CHEMBL1651087, ZINC:ZINC000000225574

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Chemical structure information

SMILES:
O=c1cc(OC[C@@H]2OC2(C)C)c2c(o1)cc1c(c2)cco1

InChI:
InChI=1S/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m0/s1

InChIKey:
NUCBCBCPICFGMZ-AWEZNQCLSA-N

DeepSMILES:
O=cccOC[C@@H]OC3C)C))))))cco6)cccc6)cco5

Functional groups:
C[C@@H]1OC1(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(OCC2CO2)c2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CC(OCC2CO2)C2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CC(CCC2CC2)C2CC3CCCC3CC2C1

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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: 1.625

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Chemical structure download