Summary

IMPPAT Phytochemical identifier: IMPHY002278

Phytochemical name: (13Z)-10-butan-2-yl-6-[2-(3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(18),13,16-triene-8,11-dione

Synonymous chemical names:
sativanine d

External chemical identifiers:
CID:101419713

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Chemical structure information

SMILES:
CCC(C1NC(=O)C2C(CCN2C(=O)C(N2CN(C(C2=O)C)C)C(C)C)OC2=CC=C(C(/C=CNC1=O)C2)OC)C

InChI:
InChI=1S/C30H45N5O6/c1-8-18(4)24-27(36)31-13-11-20-15-21(9-10-22(20)40-7)41-23-12-14-34(26(23)28(37)32-24)30(39)25(17(2)3)35-16-33(6)19(5)29(35)38/h9-11,13,17-20,23-26H,8,12,14-16H2,1-7H3,(H,31,36)(H,32,37)/b13-11-

InChIKey:
UXKBFRKXLIYCTE-QBFSEMIESA-N

DeepSMILES:
CCCCNC=O)CCCCN5C=O)CNCNCC5=O))C))C))))CC)C)))))))OC=CC=CC/C=CNC%15=O)))))C6))OC))))))))))))C

Functional groups:
C/C=C/NC(C)=O, CC(=O)N(C)C, CN1CC(=O)N(C)C1, CNC(C)=O, COC1=CC=C(OC)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2C(CCN2C(=O)CN2CNCC2=O)OC2=CC=CC(C=CN1)C2

Scaffold Graph/Node level:
OC1CNC(O)C2C(CCN2C(O)CN2CNCC2O)OC2CCCC(CCN1)C2

Scaffold Graph level:
CC1CCCC2CCCC(C2)CC2CCC(C(C)CC3CCCC3C)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: Amino acids and Peptides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Cyclic peptides

NP-Likeness score: 1.59

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Chemical structure download