Summary

IMPPAT Phytochemical identifier: IMPHY003247

Phytochemical name: Evoxanthine

Synonymous chemical names:
evoxanthine

External chemical identifiers:
CID:348484, ZINC:ZINC000005495493, MolPort-046-857-321

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Chemical structure information

SMILES:
COc1c2OCOc2cc2c1c(=O)c1c(n2C)cccc1

InChI:
InChI=1S/C16H13NO4/c1-17-10-6-4-3-5-9(10)14(18)13-11(17)7-12-15(16(13)19-2)21-8-20-12/h3-7H,8H2,1-2H3

InChIKey:
ULBVHYNIDQSMFC-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5ccc9c=O)ccn6C))cccc6

Functional groups:
c1cOCO1, c=O, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CC3OCOC3CC21

Scaffold Graph level:
CC1C2CCCCC2CC2CC3CCCC3CC21

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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: 0.709

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Chemical structure download