NP-MRD: Showing NP-Card for Maigheotide B (NP0351517)

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Record Information

Version

2.0

Created at

2025-09-08 19:50:01 UTC

Updated at

2025-09-10 00:01:28 UTC

NP-MRD ID

NP0351517

Natural Product DOI

https://doi.org/10.57994/4564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maigheotide B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152313012D          

 64 68  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3730   -0.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6279   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4349   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0759   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9250   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6701    0.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7320   -0.4962    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
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 42 51  2  0  0  0  0
 32 52  2  0  0  0  0
 31 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 54 62  1  0  0  0  0
 29 63  2  0  0  0  0
 23 64  2  0  0  0  0
M  END


  Mrv2104 03152313012D          

 64 68  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3730   -0.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6279   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4349   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0759   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9250   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6701    0.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7320   -0.4962    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
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 42 51  2  0  0  0  0
 32 52  2  0  0  0  0
 31 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 54 62  1  0  0  0  0
 29 63  2  0  0  0  0
 23 64  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(\NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)=C/C1=CNC2=CC=CC=C12)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H58N12O8/c1-24(2)36(37(45)58)55-41(62)32(21-26-11-5-4-6-12-26)53-40(61)33(22-27-23-49-29-14-8-7-13-28(27)29)54-42(63)34-16-10-20-56(34)43(64)25(3)50-38(59)30(15-9-19-48-44(46)47)52-39(60)31-17-18-35(57)51-31/h4-8,11-14,22-25,30-32,34,36,49H,9-10,15-21H2,1-3H3,(H2,45,58)(H,50,59)(H,51,57)(H,52,60)(H,53,61)(H,54,63)(H,55,62)(H4,46,47,48)/b33-22+/t25-,30-,31-,32-,34-,36-/m0/s1

> <INCHI_KEY>
GLMCCCCBHFWNKQ-ZPWDIQCISA-N

> <FORMULA>
C44H58N12O8

> <MOLECULAR_WEIGHT>
883.024

> <EXACT_MASS>
882.450056876

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
91.41197298586368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-N-[(2S)-1-[(2S)-2-{[(1E)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)eth-1-en-1-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamide

> <JCHEM_LOGP>
-1.912135318724258

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.63542590901779

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.01748319412476

> <JCHEM_PKA_STRONGEST_BASIC>
11.999787128468945

> <JCHEM_POLAR_SURFACE_AREA>
315.69

> <JCHEM_REFRACTIVITY>
245.6979

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-carbamimidamido-N-[(2S)-1-[(2S)-2-{[(1E)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)eth-1-en-1-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamide

> <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  N   UNK     0      36.523  -1.430   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      38.030  -1.751   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.505  -3.215   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.012  -3.535   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.475  -4.360   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.060  -0.606   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      38.584   0.859   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      40.566  -0.926   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      35.969  -4.039   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      34.938  -5.184   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      32.877  -7.473   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.384  -7.793   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.528  -6.762   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      36.862  -7.532   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      36.542  -9.039   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.447 -10.285   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.820 -11.692   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      35.289 -11.853   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.384 -10.607   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      35.010  -9.200   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      31.450  -3.079   0.000  0.00  0.00           O+0
HETATM   64  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   64                                                  
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   63                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   53                                                  
CONECT   32   31   33   52                                                  
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   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   42                                                            
CONECT   52   32                                                            
CONECT   53   31   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   57   54                                                  
CONECT   63   29                                                            
CONECT   64   23                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₈N₁₂O₈

Average Mass

883.0240 Da

Monoisotopic Mass

882.45006 Da

IUPAC Name

(2S)-5-carbamimidamido-N-[(2S)-1-[(2S)-2-{[(1E)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)eth-1-en-1-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(\NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)=C/C1=CNC2=CC=CC=C12)C(N)=O

InChI Identifier

InChI=1S/C44H58N12O8/c1-24(2)36(37(45)58)55-41(62)32(21-26-11-5-4-6-12-26)53-40(61)33(22-27-23-49-29-14-8-7-13-28(27)29)54-42(63)34-16-10-20-56(34)43(64)25(3)50-38(59)30(15-9-19-48-44(46)47)52-39(60)31-17-18-35(57)51-31/h4-8,11-14,22-25,30-32,34,36,49H,9-10,15-21H2,1-3H3,(H2,45,58)(H,50,59)(H,51,57)(H,52,60)(H,53,61)(H,54,63)(H,55,62)(H4,46,47,48)/b33-22+/t25-,30-,31-,32-,34-,36-/m0/s1

InChI Key

GLMCCCCBHFWNKQ-ZPWDIQCISA-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
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
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 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	-1.9	ChemAxon
pKa (Strongest Acidic)	11.02	ChemAxon
pKa (Strongest Basic)	12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	315.69 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	245.7 m³·mol⁻¹	ChemAxon
Polarizability	91.41 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 B (NP0351517)

MOL for NP0351517 (Maigheotide B)

3D MOL for NP0351517 (Maigheotide B)

3D SDF for NP0351517 (Maigheotide B)

3D-SDF for NP0351517 (Maigheotide B)

PDB for NP0351517 (Maigheotide B)

3D PDB for NP0351517 (Maigheotide B)

SMILES for NP0351517 (Maigheotide B)

INCHI for NP0351517 (Maigheotide B)

Structure for NP0351517 (Maigheotide B)

3D Structure for NP0351517 (Maigheotide B)