Summary

IMPPAT Phytochemical identifier: IMPHY009741

Phytochemical name: Nummularine P

Synonymous chemical names:
nummularine p

External chemical identifiers:
CID:6442884

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Chemical structure information

SMILES:
CNC(C(=O)NC(C(=O)N1CCC2C1C(=O)NC(CC(C)C)C(=O)N/C=Cc1cc(O2)ccc1OC)C(C)C)C

InChI:
InChI=1S/C29H43N5O6/c1-16(2)14-21-27(36)31-12-10-19-15-20(8-9-22(19)39-7)40-23-11-13-34(25(23)28(37)32-21)29(38)24(17(3)4)33-26(35)18(5)30-6/h8-10,12,15-18,21,23-25,30H,11,13-14H2,1-7H3,(H,31,36)(H,32,37)(H,33,35)/b12-10-

InChIKey:
GCQKZEBOTMIJGB-BENRWUELSA-N

DeepSMILES:
CNCC=O)NCC=O)NCCCC5C=O)NCCCC)C)))C=O)N/C=CcccO%13)ccc6OC)))))))))))))))))))))CC)C)))))C

Functional groups:
CC(=O)N(C)C, CNC, CNC(C)=O, c/C=C/NC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2NCCC2Oc2cccc(c2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C2NCCC2OC2CCCC(CCN1)C2

Scaffold Graph level:
CC1CCCC2CCCC(C2)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: 1.335

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Chemical structure download