Summary

IMPPAT Phytochemical identifier: IMPHY008603

Phytochemical name: N-(1-{10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),13,15,18-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide

Synonymous chemical names:
mauritine a

External chemical identifiers:
CID:5319311

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Chemical structure information

SMILES:
CC(C(C(=O)N1CCC2C1C(=O)NC(Cc1ccccc1)C(=O)N/C=Cc1ccc(O2)cc1)NC(=O)C(N(C)C)C)C

InChI:
InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-

InChIKey:
OGCOHPMZUTVUAD-ICFOKQHNSA-N

DeepSMILES:
CCCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))NC=O)CNC)C))C)))))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=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCC(CC2)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: 1.412

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Chemical structure download