Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013195

Phytochemical name: Mappicine

Synonymous chemical names:
mappicine, Mappicine

External chemical identifiers:
CID:CID_189144, ZINC:ZINC000005140015

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Chemical structure information

SMILES:
CC[C@@H](c1cc2-c3nc4ccccc4cc3Cn2c(=O)c1C)O

InChI:
InChI=1S/C19H18N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3/t17-/m0/s1

InChIKey:
WSXJPXFVULHYMX-KRWDZBQOSA-N

DeepSMILES:
CC[C@@H]ccc-cncccccc6cc%10Cn%13c=O)c%17C))))))))))))))))))O

Functional groups:
cn(c)C, c=O, CO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n1Cc1cc3ccccc3nc1-2

Scaffold Graph/Node level:
OC1CCCC2C3NC4CCCCC4CC3CN12

Scaffold Graph level:
CC1CCCC2C1CC1CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Pyrroloquinoline alkaloids

NP-Likeness score: 0.192

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Chemical structure download