Summary

IMPPAT Phytochemical identifier: IMPHY006817

Phytochemical name: (2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

Synonymous chemical names:
nummularine b

External chemical identifiers:
CID:101798848, ZINC:ZINC000238731419

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Chemical structure information

SMILES:
CN[C@H](C(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=Cc1cc(O2)ccc1OC)C(C)C)C

InChI:
InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13-/t20-,24-,26-,27-,28-/m0/s1

InChIKey:
ZAVCUVYFGQXSRX-FZIJLZBSSA-N

DeepSMILES:
CN[C@H]C=O)N[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CcccO%13)ccc6OC)))))))))))))))))))))CC)C)))))C

Functional groups:
CN(C)C(C)=O, CNC, 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: 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: 1.188

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Chemical structure download