Summary

IMPPAT Phytochemical identifier: IMPHY007548

Phytochemical name: Adouetine Y

Synonymous chemical names:
adouetine y

External chemical identifiers:
CID:5281578, ChEBI:2493, ZINC:ZINC000004098480

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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)c1ccccc1)C

InChI:
InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-/t23-,28-,29-,30-,31+/m0/s1

InChIKey:
GVFKEVFAPIUOAI-ONQAJXPKSA-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)))))))cccccc6)))))))))))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)C(c2ccccc2)Oc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C(NC(O)CCC2CCCCC2)C(C2CCCCC2)OC2CCC(CCN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC(C2CCCCC2)C(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: 1.678

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Chemical structure download