Summary

IMPPAT Phytochemical identifier: IMPHY010996

Phytochemical name: 6,7-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Synonymous chemical names:
tomenin

External chemical identifiers:
CID:5321970, ZINC:ZINC000033834024

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)c(OC)cc3c2ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1

InChIKey:
DHNNEMKGTXETQO-HFVZKWEFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cOC))ccc6ccc=O)o6)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(OC3CCCCO3)cccc2o1

Scaffold Graph/Node level:
OC1CCC2C(CCCC2OC2CCCCO2)O1

Scaffold Graph level:
CC1CCC2C(CCCC2CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.762

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Chemical structure download