Summary

IMPPAT Phytochemical identifier: IMPHY008598

Phytochemical name: Norbergenin

Synonymous chemical names:
norbergenin, norbergenin(c-glycoside of gallic acid)

External chemical identifiers:
CID:73192, ChEMBL:CHEMBL463164

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H]2[C@H]([C@@H]([C@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)O

InChI:
InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m0/s1

InChIKey:
GDYGAIKPBLFCKR-YWQRSDGBSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@H][C@@H][C@H]6O))O))OC=O)cc6cO)ccc6)O))O

Functional groups:
CO, COC, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCCOC2c2ccccc21

Scaffold Graph/Node level:
OC1OC2CCCOC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 2.632

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Chemical structure download