Summary

IMPPAT Phytochemical identifier: IMPHY002113

Phytochemical name: Zizyphine F

Synonymous chemical names:
zizyphine f

External chemical identifiers:
CID:11953941, ChEBI:10122, ZINC:ZINC000004098504

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Chemical structure information

SMILES:
CC[C@@H]([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N1CCC[C@H]1C(=O)N/C=Cc1ccc(O2)cc1O)NC(=O)[C@H]([C@H](CC)C)N(C)C)C

InChI:
InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1

InChIKey:
BRUITOXHBSVJME-IIMYRAIISA-N

DeepSMILES:
CC[C@@H][C@@H]C=O)NCC[C@H][C@H]5C=O)NCCC[C@H]5C=O)N/C=CccccO%17)cc6O)))))))))))))))))))))))NC=O)[C@H][C@H]CC))C))NC)C))))))C

Functional groups:
CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=CNC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)N2CCCC12

Scaffold Graph/Node level:
OC1NCCC2CCC(CC2)OC2CCNC2C(O)N2CCCC12

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC2CCCC2C(C)C2CCCC12

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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: 1.351

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Chemical structure download