Summary

IMPPAT Phytochemical identifier: IMPHY002759

Phytochemical name: Jubanine B

Synonymous chemical names:
jubanine b

External chemical identifiers:
CID:101316795

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Chemical structure information

SMILES:
COc1ccc2cc1/C=CNC(=O)C(Cc1ccccc1)NC(=O)C1C(O2)CCN1C(=O)C(NC(=O)C(N(C)C)Cc1ccccc1)Cc1ccccc1

InChI:
InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21-

InChIKey:
FJSKSYVNULWVAZ-LNVKXUELSA-N

DeepSMILES:
COcccccc6/C=CNC=O)CCcccccc6)))))))NC=O)CCO%13)CCN5C=O)CNC=O)CNC)C))Ccccccc6))))))))))Ccccccc6

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=C(CCc1ccccc1)NC(Cc1ccccc1)C(=O)N1CCC2Oc3cccc(c3)C=CNC(=O)C(Cc3ccccc3)NC(=O)C21

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NC(CC1CCCCC1)C(O)N1CCC2OC3CCCC(CCNC(O)C(CC4CCCCC4)NC(O)C21)C3

Scaffold Graph level:
CC(CCC1CCCCC1)CC(CC1CCCCC1)C(C)C1CCC2CC3CCCC(CCCC(C)C(CC4CCCCC4)CC(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: 0.994

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Chemical structure download