Summary

IMPPAT Phytochemical identifier: IMPHY008181

Phytochemical name: Zizyphine A

Synonymous chemical names:
zizyphine a

External chemical identifiers:
CID:6324833, ChEBI:10121, ZINC:ZINC000095630242

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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)cc1OC)NC(=O)[C@H]([C@H](CC)C)N(C)C)C

InChI:
InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1

InChIKey:
NXCUAFMNFVTKHA-YEEQOOFQSA-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)cc6OC))))))))))))))))))))))))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, 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: 1.289

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Chemical structure download