Summary

IMPPAT Phytochemical identifier: IMPHY006105

Phytochemical name: Kumujantine

Synonymous chemical names:
kumujantine

External chemical identifiers:
CID:5489428

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Chemical structure information

SMILES:
COc1cn2C(CCCc2c2-c1c1cccc(c1n2)OC)c1ncc(c2c1[nH]c1c2cccc1OC)OC

InChI:
InChI=1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19,33H,7,10-11H2,1-4H3

InChIKey:
MISIMKUOEHFILY-UHFFFAOYSA-N

DeepSMILES:
COccnCCCCc6c-c%10cccccc6n9))OC)))))))))))))cncccc6[nH]cc5cccc6OC)))))))))))OC

Functional groups:
cOC, c[nH]c, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3ccn4c(c-3nc2c1)CCCC4c1nccc2c1[nH]c1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21

Scaffold Graph level:
C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.197

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Chemical structure download