Summary

IMPPAT Phytochemical identifier: IMPHY001435

Phytochemical name: Citrusin I

Synonymous chemical names:
citrusin i

External chemical identifiers:
CID:15232519, ZINC:ZINC000238762630

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Chemical structure information

SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)[C@H](O)C)[C@H](O)C)C

InChI:
InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)/t18-,19-,20+,21+,23-,24-,26-,27-,28-/m0/s1

InChIKey:
LZVXYGLCVNPQDY-ITUDXDSCSA-N

DeepSMILES:
CC[C@@H][C@@H]NC=O)[C@H]CCC)C)))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@@H]NC=O)CNC=O)[C@@H]NC=O)[C@@H]NC%21=O)))C))))[C@H]O)C))))))))[C@H]O)C))))))))))))C

Functional groups:
CC(=O)NC, CNC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CN1

Scaffold Graph/Node level:
OC1CNC(O)CNC(O)CNC(O)C(CC2CCCCC2)NC(O)CNC(O)CNC(O)CN1

Scaffold Graph level:
CC1CCC(C)CCC(C)CCC(C)CC(CC2CCCCC2)C(C)CCC(C)CCC(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: Amino acids and Peptides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Cyclic peptides

NP-Likeness score: 1.362

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Chemical structure download