Summary

IMPPAT Phytochemical identifier: IMPHY000270

Phytochemical name: Citrusin II

Synonymous chemical names:
citrusin ii

External chemical identifiers:
CID:102082877, ZINC:ZINC000238736070

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Chemical structure information

SMILES:
O=C1CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H]3N(C(=O)CN1)CCC3)C)CCC2)Cc1c[nH]c2c1cccc2

InChI:
InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)/t22-,27-,28-,29-,30-/m0/s1

InChIKey:
QRRCCRJORDBZGC-NELKFLMZSA-N

DeepSMILES:
O=CCNC=O)[C@@H]NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]NC=O)[C@@H]NC=O)[C@H]NC=O)CN%21)))CCC5)))))))C)))CCC5))))))))))Ccc[nH]cc5cccc6

Functional groups:
CC(=O)N(C)C, CN(C)C(C)=O, CNC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)CNC(=O)C2CCCN2C(=O)CN1

Scaffold Graph/Node level:
OC1CNC(O)C(CC2CNC3CCCCC23)NC(O)C(CC2CCCCC2)NC(O)C2CCCN2C(O)CNC(O)C2CCCN2C(O)CN1

Scaffold Graph level:
CC1CCC(C)C(CC2CCC3CCCCC32)CC(C)C(CC2CCCCC2)CC(C)C2CCCC2C(C)CCC(C)C2CCCC2C(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: 0.651

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Chemical structure download