Summary

IMPPAT Phytochemical identifier: IMPHY001906

Phytochemical name: Frangufoline

Synonymous chemical names:
frangufoline

External chemical identifiers:
CID:11731186, ChEMBL:CHEMBL465983, ZINC:ZINC000044404763

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Chemical structure information

SMILES:
CC(C[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/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27-,28-/m0/s1

InChIKey:
TVUQUDJOLFMOKT-SPZUWTHGSA-N

DeepSMILES:
CCC[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: 1.817

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Chemical structure download