Summary

IMPPAT Phytochemical identifier: IMPHY012509

Phytochemical name: Destruxin B

Synonymous chemical names:
destruxin b

External chemical identifiers:
CID:428373, ChEMBL:CHEMBL1736621, SureChEMBL:SCHEMBL22163465, MolPort-005-944-193

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Chemical structure information

SMILES:
CCC(C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(N(C(=O)C(N(C1=O)C)C(C)C)C)C)C

InChI:
InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)

InChIKey:
GNBHVMBELHWUIF-UHFFFAOYSA-N

DeepSMILES:
CCCCNC=O)CCCCN5C=O)CCCC)C)))OC=O)CCNC=O)CNC=O)CNC%22=O))C))CC)C))))C))C))))))))))))))))))C

Functional groups:
CC(=O)N(C)C, CNC(C)=O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)COC(=O)CCN1

Scaffold Graph/Node level:
OC1CNC(O)CNC(O)CNC(O)C2CCCN2C(O)COC(O)CCN1

Scaffold Graph level:
CC1CCCC(C)CCC(C)C2CCCC2C(C)CCC(C)CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Peptidomimetics

ClassyFire Subclass: Depsipeptides

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Polyketides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Cyclic peptides, Depsipeptides

NP-Likeness score: 1.724

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Chemical structure download