Summary

IMPPAT Phytochemical identifier: IMPHY005972

Phytochemical name: Mucronine D

Synonymous chemical names:
mucronine d

External chemical identifiers:
CID:5373023

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Chemical structure information

SMILES:
CCC(C1NC(=O)C2C(CCN2C(=O)C(NC(=O)C(N(C)C)Cc2ccccc2)CC(C)C)Oc2cc(/C=CNC1=O)c(OC)cc2)C

InChI:
InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16-

InChIKey:
YTPWZBXRZAQHQB-VLGSPTGOSA-N

DeepSMILES:
CCCCNC=O)CCCCN5C=O)CNC=O)CNC)C))Ccccccc6))))))))))CCC)C))))))))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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2C(CCN2C(=O)CNC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCCC(CCNC(O)CNC(O)C21)C3

Scaffold Graph level:
CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCCC(CCCC(C)CCC(C)C21)C3

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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: 1.224

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Chemical structure download