Summary

IMPPAT Phytochemical identifier: IMPHY002269

Phytochemical name: Nummularine K

Synonymous chemical names:
nummularine k

External chemical identifiers:
CID:101421018

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Chemical structure information

SMILES:
CC(CC1NC(=O)C(NC(=O)C(N(C)C)C)C(Oc2ccc(/C=CNC1=O)cc2)C(C)C)C

InChI:
InChI=1S/C25H38N4O4/c1-15(2)14-20-24(31)26-13-12-18-8-10-19(11-9-18)33-22(16(3)4)21(25(32)27-20)28-23(30)17(5)29(6)7/h8-13,15-17,20-22H,14H2,1-7H3,(H,26,31)(H,27,32)(H,28,30)/b13-12-

InChIKey:
SHRVBKXXKGVCPY-SEYXRHQNSA-N

DeepSMILES:
CCCCNC=O)CNC=O)CNC)C))C))))COcccc/C=CNC%14=O)))))cc6)))))))CC)C))))))))C

Functional groups:
CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CCOc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CCOC2CCC(CCNC(O)CN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CCCC(C)CC1)CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 2.009

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Chemical structure download