Summary

IMPPAT Phytochemical identifier: IMPHY006784

Phytochemical name: Mauritine F

Synonymous chemical names:
mauritine f

External chemical identifiers:
CID:57402357, ChEMBL:CHEMBL1927952, ChEBI:69168, ZINC:ZINC000073386251

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Chemical structure information

SMILES:
CN[C@H](C(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=Cc1ccc(O2)cc1)C(C)C)C

InChI:
InChI=1S/C31H39N5O5/c1-19(2)26(35-28(37)20(3)32-4)31(40)36-17-15-25-27(36)30(39)34-24(18-22-8-6-5-7-9-22)29(38)33-16-14-21-10-12-23(41-25)13-11-21/h5-14,16,19-20,24-27,32H,15,17-18H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/b16-14-/t20-,24-,25-,26-,27-/m0/s1

InChIKey:
SPSYCEMRUOEUCT-AYRKWDKNSA-N

DeepSMILES:
CN[C@H]C=O)N[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))CC)C)))))C

Functional groups:
CN(C)C(C)=O, CNC, CNC(C)=O, c/C=CNC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1

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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: 1.533

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Chemical structure download