Summary

IMPPAT Phytochemical identifier: IMPHY012555

Phytochemical name: Lunamarine

Synonymous chemical names:
lunamarine

External chemical identifiers:
CID:442922, ChEBI:6565

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Chemical structure information

SMILES:
COc1ccc2c(c1)n(C)c(cc2=O)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3

InChIKey:
GOMVNCXQVLUIGA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)nC)ccc6=O)))cccccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)NC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Quinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.09

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Chemical structure download