Summary

IMPPAT Phytochemical identifier: IMPHY001363

Phytochemical name: Zizyphine C

Synonymous chemical names:
zizyphine c

External chemical identifiers:
CID:102469280

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Chemical structure information

SMILES:
CC[C@@H]([C@@H](C(=O)N1CCC2C1C(=O)N1CCC[C@H]1C(=O)N/C=C/c1cc(O2)ccc1OC)NC(=O)[C@@H](N(C)C)Cc1ccccc1)C

InChI:
InChI=1S/C36H47N5O6/c1-6-23(2)31(38-34(43)28(39(3)4)21-24-11-8-7-9-12-24)35(44)41-20-17-30-32(41)36(45)40-19-10-13-27(40)33(42)37-18-16-25-22-26(47-30)14-15-29(25)46-5/h7-9,11-12,14-16,18,22-23,27-28,30-32H,6,10,13,17,19-21H2,1-5H3,(H,37,42)(H,38,43)/b18-16+/t23-,27-,28-,30?,31-,32?/m0/s1

InChIKey:
ASDABTDBYCJZRI-ZBGHSLQYSA-N

DeepSMILES:
CC[C@@H][C@@H]C=O)NCCCC5C=O)NCCC[C@H]5C=O)N/C=C/cccO%16)ccc6OC))))))))))))))))))))))))NC=O)[C@@H]NC)C))Ccccccc6)))))))))))C

Functional groups:
CC(=O)N(C)C, CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=C/NC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)NCC(=O)N1CCC2Oc3cccc(c3)C=CNC(=O)C3CCCN3C(=O)C21

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCCC(CCNC(O)C4CCCN4C(O)C21)C3

Scaffold Graph level:
CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCCC(CCCC(C)C4CCCC4C(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: 0.974

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Chemical structure download