Summary

IMPPAT Phytochemical identifier: IMPHY002258

Phytochemical name: Jubanine A

Synonymous chemical names:
jubanine a

External chemical identifiers:
CID:101316794

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Chemical structure information

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

InChI:
InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19-

InChIKey:
YDFMRHVTUVJMHS-VZCXRCSSSA-N

DeepSMILES:
CCCCNC=O)CCCCN5C=O)CCcccccc6)))))))NC=O)CNC)C))Ccccccc6)))))))))))))))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)C(Cc2ccccc2)NC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C2C(CCN2C(O)C(CC2CCCCC2)NC(O)CCC2CCCCC2)OC2CCCC(CCN1)C2

Scaffold Graph level:
CC1CCCC2CCCC(C2)CC2CCC(C(C)C(CC(C)CCC3CCCCC3)CC3CCCCC3)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: 1.13

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Chemical structure download