Summary

IMPPAT Phytochemical identifier: IMPHY008549

Phytochemical name: Franganine

Synonymous chemical names:
franganine

External chemical identifiers:
CID:45270592, ChEMBL:CHEMBL550031, ZINC:ZINC000096902248

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Chemical structure information

SMILES:
CC(C[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/c1-17(2)15-22-26(33)29-14-13-20-9-11-21(12-10-20)36-25(19(5)6)24(28(35)30-22)31-27(34)23(32(7)8)16-18(3)4/h9-14,17-19,22-25H,15-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)/b14-13-/t22-,23-,24-,25+/m0/s1

InChIKey:
NZSLQDJARYZBJR-GANKZJCUSA-N

DeepSMILES:
CCC[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: 2.056

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Chemical structure download