Summary

IMPPAT Phytochemical identifier: IMPHY013887

Phytochemical name: 7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one

Synonymous chemical names:
2-o-glucosyl-7-methoxy-1,4-(2h)-benzoxazin-3-one

External chemical identifiers:
CID:161229, ChEBI:134457

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2Oc3cc(OC)ccc3NC2=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)/t9-,10-,11+,12-,14+,15?/m1/s1

InChIKey:
PMBZSEOAOIYRMW-XGHDNVSXSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCOcccOC))ccc6NC%10=O))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC1OccNC1=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2OC1OC1CCCCO1

Scaffold Graph/Node level:
OC1NC2CCCCC2OC1OC1CCCCO1

Scaffold Graph level:
CC1CC2CCCCC2CC1CC1CCCCC1

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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: Alkaloids

NP-Likeness score: 1.461

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Chemical structure download