Summary

IMPPAT Phytochemical identifier: IMPHY008263

Phytochemical name: Integerrenine

Synonymous chemical names:
integerrenine

External chemical identifiers:
CID:5281588, ChEBI:5933, ZINC:ZINC000004098491

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Chemical structure information

SMILES:
CC[C@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=Cc2ccc(O[C@@H]1c1ccccc1)cc2)N(C)C)C

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

InChIKey:
KGRSGRNSVOPQEA-NNQIDPCFSA-N

DeepSMILES:
CC[C@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]CCC)C)))C=O)N/C=CccccO[C@@H]%14cccccc6))))))))cc6))))))))))))))))NC)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)CC(c2ccccc2)Oc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)CC(C2CCCCC2)OC2CCC(CCN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC(C2CCCCC2)CC(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: 1.767

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Chemical structure download