Summary

IMPPAT Phytochemical identifier: IMPHY000645

Phytochemical name: Nummularine F

Synonymous chemical names:
nummularine f

Chemical structure information

SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)CN(C)C)Oc2ccc(/C=CNC1=O)cc2)C

InChI:
InChI=1S/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/b12-10-/t15-,18-,20-,21-/m0/s1

InChIKey:
JPEVGZLXTREPOA-WRFCVBCGSA-N

DeepSMILES:
CC[C@@H][C@@H]NC=O)[C@@H][C@H]CCN5C=O)CNC)C)))))))Occcc/C=CNC%14=O)))))cc6))))))))))))C

Functional groups:
CC(=O)N(C)C, 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)C2NCCC2Oc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C2NCCC2OC2CCC(CCN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1

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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: 1.805

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Chemical structure download