Summary

IMPPAT Phytochemical identifier: IMPHY009283

Phytochemical name: Nummularine N

Synonymous chemical names:
nummularine n

External chemical identifiers:
CID:101427782

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Chemical structure information

SMILES:
COc1ccc2cc1/C=CNC(=O)C(NC(=O)C1C(O2)CCN1C(=O)C(C(C)C)NC(=O)CN(C)C)Cc1ccccc1

InChI:
InChI=1S/C32H41N5O6/c1-20(2)28(35-27(38)19-36(3)4)32(41)37-16-14-26-29(37)31(40)34-24(17-21-9-7-6-8-10-21)30(39)33-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18,20,24,26,28-29H,14,16-17,19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b15-13-

InChIKey:
WQTMHVRPBKCOPJ-SQFISAMPSA-N

DeepSMILES:
COcccccc6/C=CNC=O)CNC=O)CCO%13)CCN5C=O)CCC)C))NC=O)CNC)C))))))))))))))Ccccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Peptidomimetics

ClassyFire Subclass: Peptoid-peptide hybrids

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 0.868

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Chemical structure download