Summary

IMPPAT Phytochemical identifier: IMPHY007569

Phytochemical name: Adouetine X

Synonymous chemical names:
adouetine x

External chemical identifiers:
CID:5281577, ChEMBL:CHEMBL2372383, ChEBI:2492, ZINC:ZINC000004098479

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Chemical structure information

SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)CC(C)C)[C@@H](Oc2ccc(/C=CNC1=O)cc2)C(C)C)C

InChI:
InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1

InChIKey:
OMVRKRVDDRUXPW-RJJCKBEYSA-N

DeepSMILES:
CC[C@@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))CCC)C))))))[C@@H]Occcc/C=CNC%14=O)))))cc6)))))))CC)C)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CCOc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CCOC2CCC(CCNC(O)CN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CCCC(C)CC1)CC2

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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: 2.157

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Chemical structure download