Summary

IMPPAT Phytochemical identifier: IMPHY008539

Phytochemical name: glycocitrine I

Synonymous chemical names:
glycocitrine i

External chemical identifiers:
CID:11724762, ChEMBL:CHEMBL508186, ZINC:ZINC000014819125

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1CC=C(C)C)n(C)c1c(c2=O)cccc1O

InChI:
InChI=1S/C20H21NO4/c1-11(2)8-9-12-16(25-4)10-15(23)17-19(12)21(3)18-13(20(17)24)6-5-7-14(18)22/h5-8,10,22-23H,9H2,1-4H3

InChIKey:
ICOVYJLPIYGGGL-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CC=CC)C)))))nC)ccc6=O))cccc6O

Functional groups:
CC=C(C)C, c=O, cO, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 1.761

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Chemical structure download