Summary

IMPPAT Phytochemical identifier: IMPHY002754

Phytochemical name: (13Z)-10-butan-2-yl-6-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione

Synonymous chemical names:
nummularine r

External chemical identifiers:
CID:101426140

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Chemical structure information

SMILES:
CCC(C1NC(=O)C2C(CCN2C(=O)C(N(C)C)Cc2c[nH]c3c2cccc3)Oc2cc(/C=CNC1=O)c(OC)cc2)C

InChI:
InChI=1S/C33H41N5O5/c1-6-20(2)29-31(39)34-15-13-21-17-23(11-12-27(21)42-5)43-28-14-16-38(30(28)32(40)36-29)33(41)26(37(3)4)18-22-19-35-25-10-8-7-9-24(22)25/h7-13,15,17,19-20,26,28-30,35H,6,14,16,18H2,1-5H3,(H,34,39)(H,36,40)/b15-13-

InChIKey:
ZBSVQPVKCVFMBL-SQFISAMPSA-N

DeepSMILES:
CCCCNC=O)CCCCN5C=O)CNC)C))Ccc[nH]cc5cccc6)))))))))))))))Occc/C=CNC%13=O)))))cOC))cc6))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2C(CCN2C(=O)CCc2c[nH]c3ccccc23)Oc2cccc(c2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C2C(CCN2C(O)CCC2CNC3CCCCC23)OC2CCCC(CCN1)C2

Scaffold Graph level:
CC1CCCC2CCCC(C2)CC2CCC(C(C)CCC3CCC4CCCCC43)C2C(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: 1.268

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Chemical structure download