NP-MRD: Showing NP-Card for Maigheotide A (NP0351516)

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Record Information

Version

2.0

Created at

2025-09-08 19:45:28 UTC

Updated at

2025-09-10 00:01:28 UTC

NP-MRD ID

NP0351516

Natural Product DOI

https://doi.org/10.57994/4563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maigheotide A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152312562D          

 57 61  0  0  1  0            999 V2000
   15.5659    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3284    0.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9159    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0909    0.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6784    1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409    2.2351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6204    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4489    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634    3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765    2.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496    4.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409    0.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6784    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159   -0.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159   -2.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -1.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    1.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5659   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534   -1.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1614   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4890   -2.0910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2960   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5509   -3.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3579   -3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9099   -2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550   -1.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2070   -1.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9521   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5041    0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2491    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8012    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6082    1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8631    0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3111    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0140   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5660   -0.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2689   -2.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7169   -2.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6128   -4.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4198   -4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0329   -3.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7473   -4.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5758   -4.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0607   -5.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252   -6.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9047   -6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4198   -5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7553   -4.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8480   -1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3909   -0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  4 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 24  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 32 45  2  0  0  0  0
 31 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 47 55  1  0  0  0  0
 29 56  2  0  0  0  0
 23 57  2  0  0  0  0
M  END


  Mrv2104 03152312562D          

 57 61  0  0  1  0            999 V2000
   15.5659    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3284    0.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9159    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0909    0.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6784    1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409    2.2351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6204    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4489    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634    3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765    2.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496    4.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409    0.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6784    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159   -0.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159   -2.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -1.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    1.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5659   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534   -1.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1614   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4890   -2.0910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2960   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5509   -3.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3579   -3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9099   -2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550   -1.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2070   -1.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9521   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5041    0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2491    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8012    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6082    1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8631    0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3111    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0140   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5660   -0.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2689   -2.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7169   -2.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6128   -4.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4198   -4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0329   -3.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7473   -4.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5758   -4.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0607   -5.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252   -6.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9047   -6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4198   -5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7553   -4.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8480   -1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3909   -0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  4 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 24  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 32 45  2  0  0  0  0
 31 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 47 55  1  0  0  0  0
 29 56  2  0  0  0  0
 23 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N\C(=C\C1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N10O8/c1-22(44-33(51)27(13-7-17-42-39(40)41)46-34(52)28-15-16-32(50)45-28)37(55)49-18-8-14-31(49)36(54)47-29(20-24-21-43-26-12-6-5-11-25(24)26)35(53)48-30(38(56)57)19-23-9-3-2-4-10-23/h2-6,9-12,20-22,27-28,30-31,43H,7-8,13-19H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H,56,57)(H4,40,41,42)/b29-20+/t22-,27-,28-,30-,31-/m0/s1

> <INCHI_KEY>
DYTCFVKSKZFPCZ-RNICNYQPSA-N

> <FORMULA>
C39H48N10O8

> <MOLECULAR_WEIGHT>
784.875

> <EXACT_MASS>
784.365658546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.77253241213367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2E)-2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)prop-2-enamido]-3-phenylpropanoic acid

> <JCHEM_LOGP>
-2.540845912332529

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.042432999196608

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0136508624706417

> <JCHEM_PKA_STRONGEST_BASIC>
11.717185458086094

> <JCHEM_POLAR_SURFACE_AREA>
280.79999999999995

> <JCHEM_REFRACTIVITY>
217.58269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2E)-2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)prop-2-enamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-23         0                                  
HETATM    1  C   UNK     0      29.056   1.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.286   0.171   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      26.746   0.171   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      25.976   1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.436   1.505   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      23.666   2.838   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      22.126   2.838   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.356   4.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.825   4.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.505   5.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.838   6.609   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      21.983   5.579   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      20.999   8.141   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.356   1.505   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.666   0.171   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.126   0.171   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.356  -1.163   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      19.816  -1.163   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      19.046  -2.496   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      19.816  -3.830   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      17.506  -2.496   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      26.746   2.838   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      29.056  -1.163   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      28.286  -2.496   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      26.755  -2.657   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.435  -4.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.768  -4.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.913  -3.903   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.419  -4.223   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      30.895  -5.688   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      32.401  -6.008   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.432  -4.864   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      32.956  -3.399   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      33.986  -2.255   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.510  -0.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.541   0.354   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.065   1.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.096   2.964   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.602   2.643   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.078   1.179   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.047   0.034   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.493  -2.575   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      36.523  -1.430   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      35.969  -4.039   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      34.938  -5.184   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.877  -7.473   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.384  -7.793   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.528  -6.762   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      36.862  -7.532   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      36.542  -9.039   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.447 -10.285   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      36.820 -11.692   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.289 -11.853   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.384 -10.607   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.010  -9.200   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      31.450  -3.079   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      30.596  -1.163   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11                                                            
CONECT   14    7                                                            
CONECT   15    5   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    4                                                            
CONECT   23    2   24   57                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   56                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   32                                                            
CONECT   46   31   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50   47                                                  
CONECT   56   29                                                            
CONECT   57   23                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₈N₁₀O₈

Average Mass

784.8750 Da

Monoisotopic Mass

784.36566 Da

IUPAC Name

(2S)-2-[(2E)-2-{[(2S)-1-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)prop-2-enamido]-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N\C(=C\C1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C39H48N10O8/c1-22(44-33(51)27(13-7-17-42-39(40)41)46-34(52)28-15-16-32(50)45-28)37(55)49-18-8-14-31(49)36(54)47-29(20-24-21-43-26-12-6-5-11-25(24)26)35(53)48-30(38(56)57)19-23-9-3-2-4-10-23/h2-6,9-12,20-22,27-28,30-31,43H,7-8,13-19H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H,56,57)(H4,40,41,42)/b29-20+/t22-,27-,28-,30-,31-/m0/s1

InChI Key

DYTCFVKSKZFPCZ-RNICNYQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 599 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 599 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 599 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 599 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599 MHz, C2D6OS, experimental)	benjamins216@usf.edu	University of South Florida	Benjamin Smith	2025-09-08	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phanopathes sp.		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.5	ChemAxon
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	11.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	280.8 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	217.58 m³·mol⁻¹	ChemAxon
Polarizability	79.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Maigheotide A (NP0351516)

MOL for NP0351516 (Maigheotide A)

3D MOL for NP0351516 (Maigheotide A)

3D SDF for NP0351516 (Maigheotide A)

3D-SDF for NP0351516 (Maigheotide A)

PDB for NP0351516 (Maigheotide A)

3D PDB for NP0351516 (Maigheotide A)

SMILES for NP0351516 (Maigheotide A)

INCHI for NP0351516 (Maigheotide A)

Structure for NP0351516 (Maigheotide A)

3D Structure for NP0351516 (Maigheotide A)