Summary

IMPPAT Phytochemical identifier: IMPHY013916

Phytochemical name: 4H-1-Benzopyran-4-one, 7-(beta-D-galactopyranosyloxy)-6-methoxy-

Synonymous chemical names:
scopoletin-beta-d-galactoside

External chemical identifiers:
CID:189559

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3occc(=O)c3cc2OC)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C16H18O9/c1-22-10-4-7-8(18)2-3-23-9(7)5-11(10)24-16-15(21)14(20)13(19)12(6-17)25-16/h2-5,12-17,19-21H,6H2,1H3/t12-,13+,14+,15-,16-/m1/s1

InChIKey:
ZYABBRRWIPMTME-LYYZXLFJSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))))))))))))[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=c1ccoc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CCOC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CCCC2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.755

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Chemical structure download