Summary

IMPPAT Phytochemical identifier: IMPHY007546

Phytochemical name: Adouetine Y'

Synonymous chemical names:
adouetine y'

External chemical identifiers:
CID:101921949

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Chemical structure information

SMILES:
CC[C@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)Cc2ccccc2)[C@H](Oc2ccc(/C=CNC1=O)cc2)C(C)C)C

InChI:
InChI=1S/C31H42N4O4/c1-7-21(4)26-30(37)32-18-17-22-13-15-24(16-14-22)39-28(20(2)3)27(31(38)33-26)34-29(36)25(35(5)6)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)/b18-17-/t21-,25+,26+,27+,28-/m1/s1

InChIKey:
NFJKQANKUCVGAW-NNQIDPCFSA-N

DeepSMILES:
CC[C@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccccccc6))))))))))[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)C(NC(=O)CCc2ccccc2)COc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C(NC(O)CCC2CCCCC2)COC2CCC(CCN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CC2)CCC(CC(C)CCC2CCCCC2)C(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: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 1.906

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Chemical structure download