Summary

IMPPAT Phytochemical identifier: IMPHY002403

Phytochemical name: Graecunin D

Synonymous chemical names:
graecunin d

Chemical structure information

SMILES:
[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2)[C@H](O)C)[C@H](O)C)CCC(=O)O)CC(=O)O)Cc1ccc(cc1)O

InChI:
InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/p+1/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1

InChIKey:
YYYJTUAEGPSBSQ-GZCAAYOFSA-O

DeepSMILES:
[NH3+]CC=O)N[C@H]C=O)N[C@H]C=O)NCCC[C@H]5C=O)N[C@H]C=O)N[C@H]C=O)NCC=O)N[C@H]C=O)N[C@H]C=O)NCC=O)O)))))Ccc[nH]cc5cccc6)))))))))))))[C@H]O)C))))))))[C@H]O)C)))))CCC=O)O)))))))))))))CC=O)O))))))Ccccccc6))O

Functional groups:
CC(=O)NC, CC(=O)O, CN(C)C(C)=O, CNC(C)=O, CO, C[NH3+], cO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc1c[nH]c2ccccc12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCC(O)N1CCCC1C(O)NCC(O)NCC(O)NCC(O)NCC(O)NCCC1CNC2CCCCC12

Scaffold Graph level:
CC(CCCC1CCC2CCCCC21)CCC(C)CCC(C)CCC(C)CCC(C)C1CCCC1C(C)CCC(C)CCC1CCCCC1

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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: Amino acids and Peptides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Linear peptides

NP-Likeness score: 0.008

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Chemical structure download