Summary

IMPPAT Phytochemical identifier: IMPHY011104

Phytochemical name: 8-[[(2S)-3,3-Dimethyloxiran-2-yl]methyl]-5,7-dimethoxychromen-2-one

Synonymous chemical names:
sibiricin

External chemical identifiers:
CID:12315527, ZINC:ZINC000014708565, MolPort-035-705-775

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1C[C@@H]1OC1(C)C)oc(=O)cc2

InChI:
InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-12(19-4)8-11(18-3)9-5-6-14(17)20-15(9)10/h5-6,8,13H,7H2,1-4H3/t13-/m0/s1

InChIKey:
UOEQXGRDVIMHFZ-ZDUSSCGKSA-N

DeepSMILES:
COcccOC))ccc6C[C@@H]OC3C)C))))))oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(CC3CO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(CC3CO3)C2O1

Scaffold Graph level:
CC1CCC2CCCC(CC3CC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.795

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Chemical structure download