Summary

IMPPAT Phytochemical identifier: IMPHY000516

Phytochemical name: Jubanine C

Synonymous chemical names:
jubanine c

Chemical structure information

SMILES:
CCC(C(C(=O)N1CCCC1C(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)N/C=Cc2ccc(OC1c1ccccc1)cc2)N(C)C)C

InChI:
InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22-

InChIKey:
JMILOTKBOBTKBB-FCQUAONHSA-N

DeepSMILES:
CCCCC=O)NCCCC5C=O)NCC=O)NCCcccccc6)))))))C=O)N/C=CccccOC%14cccccc6))))))))cc6))))))))))))))))))))))NC)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=C(NC1C(=O)NC(Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)OC1c1ccccc1)C1CCCN1

Scaffold Graph/Node level:
OC(NC1C(O)NC(CC2CCCCC2)C(O)NCCC2CCC(CC2)OC1C1CCCCC1)C1CCCN1

Scaffold Graph level:
CC(CC1C(C)CC(CC2CCCCC2)C(C)CCCC2CCC(CC2)CC1C1CCCCC1)C1CCCC1

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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: 1.201

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Chemical structure download