Summary

IMPPAT Phytochemical identifier: IMPHY009281

Phytochemical name: Nummularine A

Synonymous chemical names:
nummularine a

External chemical identifiers:
CID:131750852, ChEBI:176271

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Chemical structure information

SMILES:
CNC(C(=O)NC(C(=O)N1CCC2C1C(=O)NC(C(CC)C)C(=O)N/C=Cc1cc(O2)ccc1OC)CC(C)C)Cc1ccccc1

InChI:
InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15-

InChIKey:
BZZQDUJJXJCFBF-ICFOKQHNSA-N

DeepSMILES:
CNCC=O)NCC=O)NCCCC5C=O)NCCCC))C))C=O)N/C=CcccO%13)ccc6OC)))))))))))))))))))))CCC)C))))))Ccccccc6

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)C2C(CCN2C(=O)CNC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCCC(CCNC(O)CNC(O)C21)C3

Scaffold Graph level:
CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCCC(CCCC(C)CCC(C)C21)C3

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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: 1.304

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Chemical structure download