NP-MRD: Showing NP-Card for Hirsutide (NP0006006)

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Record Information

Version

2.0

Created at

2020-12-09 03:05:36 UTC

Updated at

2021-07-15 16:53:34 UTC

NP-MRD ID

NP0006006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hirsutide

Provided By

NPAtlas

Description

(3S,6S,9S,12S)-3,6,12-tribenzyl-5,11-dihydroxy-1,7-dimethyl-9-(propan-2-yl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Hirsutide is found in Hirsutella sp. Hirsutide was first documented in 2005 (PMID: 16124786). Based on a literature review very few articles have been published on (3S,6S,9S,12S)-3,6,12-tribenzyl-5,11-dihydroxy-1,7-dimethyl-9-(propan-2-yl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

 82 85  0  0  0  0            999 V2000
    0.3512   -4.7982    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -4.2044   -0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4811   -1.7227   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.5673   -3.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.8115   -1.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2831   -0.3553    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5274    1.0686    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1742    0.5685    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4937    1.0462    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    3.9534    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4876    6.7913    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    4.9632    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 16  1  0  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
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   -0.8212    6.2912    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    6.7913    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    4.9632    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.6304    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.1617   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.5875    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -0.0899    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.3265    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    1.9642   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    1.8327   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3699    0.0484   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7908   -1.6251    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786   -1.4645    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    0.6546    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.0072    3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.1400    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41  4  1  0
 15 10  1  0
 27 22  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  6
  5 51  1  0
  8 52  1  6
  9 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  6
 21 64  1  0
 21 65  1  0
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 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 31 72  1  6
 32 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
M  END


  Mrv1652307012119023D          

 82 85  0  0  0  0            999 V2000
    0.3512   -4.7982    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -4.2044   -0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0017   -4.8531   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -2.6928   -0.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6607   -2.6442   -1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -1.7227   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.5673   -3.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.8115   -1.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1914   -1.1895    0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2831   -0.3553    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -0.5432   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    0.1462    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    1.0686    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    1.2767    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.5685    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.5656   -1.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.3693   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    1.2617   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    2.0110   -2.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    1.3183   -1.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1347    1.7144    0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3926    3.0912    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    4.1578    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    5.4654    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    5.7576    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    4.7372    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    3.4181    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    0.3142   -1.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -0.1575   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.2579   -1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.5764    0.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6947    0.2723    1.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9771    0.2730    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.1959   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899    1.1011   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175    0.1057   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0967   -0.8153   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.7245    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.9722    1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.3363    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -1.9608    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -2.2187    1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -5.8679    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -4.7107    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -4.2474    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -4.2561    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -5.5101   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -5.5731   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -4.0826   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -2.4439   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -3.6850   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.1235   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.3922    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.2137   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -1.2497   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -0.0356    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    1.6034    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.0126    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.7465    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.1205   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.8834   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    0.7639   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    2.2991   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.7479    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    1.0462    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    3.9534    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.2912    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    6.7913    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    4.9632    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.6304    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.1617   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.5875    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -0.0899    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.3265    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    1.9642   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    1.8327   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3699    0.0484   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7908   -1.6251    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786   -1.4645    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    0.6546    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.0072    3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.1400    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41  4  1  0  0  0  0
 15 10  1  0  0  0  0
 27 22  1  0  0  0  0
 38 33  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  6  0  0  0
  5 51  1  0  0  0  0
  8 52  1  6  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 20 63  1  6  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 31 72  1  6  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N4O4/c1-23(2)30-34(42)38(4)28(21-25-16-10-6-11-17-25)31(39)35-27(20-24-14-8-5-9-15-24)33(41)37(3)29(32(40)36-30)22-26-18-12-7-13-19-26/h5-19,23,27-30H,20-22H2,1-4H3,(H,35,39)(H,36,40)/t27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
YJRWOFGXVILYEW-KRCBVYEFSA-N

> <FORMULA>
C34H40N4O4

> <MOLECULAR_WEIGHT>
568.718

> <EXACT_MASS>
568.304955784

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.6179567654313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S)-3,6,12-tribenzyl-1,7-dimethyl-9-(propan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.157750466333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.643976846814272

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.092122359051817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.365903614232559

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
161.83559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S)-3,6,12-tribenzyl-9-isopropyl-1,7-dimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    0.3512   -4.7982    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -4.2044   -0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0017   -4.8531   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -2.6928   -0.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6607   -2.6442   -1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -1.7227   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.5673   -3.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.8115   -1.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1914   -1.1895    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.3553    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -0.5432   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    0.1462    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    1.0686    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    1.2767    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.5685    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.5656   -1.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.3693   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    1.2617   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    2.0110   -2.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    1.3183   -1.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1347    1.7144    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    3.0912    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    4.1578    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    5.4654    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    5.7576    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    4.7372    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    3.4181    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    0.3142   -1.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -0.1575   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.2579   -1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.5764    0.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6947    0.2723    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771    0.2730    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.1959   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899    1.1011   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175    0.1057   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0967   -0.8153   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.7245    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.9722    1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.3363    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -1.9608    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -2.2187    1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -5.8679    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -4.7107    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -4.2474    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -4.2561    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -5.5101   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -5.5731   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -4.0826   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -2.4439   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -3.6850   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.1235   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.3922    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.2137   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -1.2497   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -0.0356    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    1.6034    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.0126    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.7465    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.1205   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.8834   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    0.7639   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    2.2991   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.7479    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    1.0462    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    3.9534    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.2912    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    6.7913    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    4.9632    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.6304    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -0.1617   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.5875    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -0.0899    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.3265    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    1.9642   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    1.8327   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3699    0.0484   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7908   -1.6251    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786   -1.4645    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    0.6546    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.0072    3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.1400    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41  4  1  0
 15 10  1  0
 27 22  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  6
  5 51  1  0
  8 52  1  6
  9 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  6
 21 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 31 72  1  6
 32 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.351  -4.798   0.716  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.806  -4.204  -0.015  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.002  -4.853  -1.366  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.503  -2.693  -0.315  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.661  -2.644  -1.119  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.481  -1.723  -1.712  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.335  -1.567  -3.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.562  -0.812  -1.250  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.191  -1.190   0.011  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.283  -0.355   0.515  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.553  -0.543  -0.008  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.660   0.146   0.448  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.527   1.069   1.468  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.275   1.277   2.007  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.174   0.569   1.529  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.333   0.566  -1.594  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.571   1.369  -1.819  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.127   1.262  -1.821  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.184   2.011  -2.895  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.154   1.318  -1.116  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.135   1.714   0.324  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.393   3.091   0.522  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.517   4.158   0.493  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.125   5.465   0.677  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.204   5.758   0.898  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.122   4.737   0.933  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.706   3.418   0.744  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.107   0.314  -1.504  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.282  -0.158  -0.964  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.268  -0.258  -1.821  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.656  -0.576   0.390  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.695   0.272   1.063  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.977   0.273   0.277  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.278   1.196  -0.689  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.490   1.101  -1.354  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.418   0.106  -1.082  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.097  -0.815  -0.105  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.894  -0.725   0.558  0.00  0.00           C+0
HETATM   39  N   UNK     0      -1.584  -0.972   1.265  0.00  0.00           N+0
HETATM   40  C   UNK     0      -1.524  -0.336   2.595  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.611  -1.961   0.936  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.231  -2.219   1.833  0.00  0.00           O+0
HETATM   43  H   UNK     0       0.544  -5.868   0.446  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.119  -4.711   1.814  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.290  -4.247   0.524  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.760  -4.256   0.564  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.132  -5.510  -1.655  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.857  -5.573  -1.353  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.165  -4.083  -2.157  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.450  -2.444  -0.898  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.984  -3.685  -1.364  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.412  -1.123  -2.026  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.443  -1.392   0.844  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.677  -2.214  -0.154  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.742  -1.250  -0.825  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.644  -0.036   0.004  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.400   1.603   1.823  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.166   2.013   2.818  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.187   0.747   1.980  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.363   2.120  -2.653  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.911   1.883  -0.916  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.378   0.764  -2.220  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.682   2.299  -1.525  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.192   1.748   0.653  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.494   1.046   0.943  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.562   3.953   0.319  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.821   6.291   0.657  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.488   6.791   1.037  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.161   4.963   1.111  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.421   2.630   0.764  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.833  -0.162  -2.436  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.228  -1.587   0.288  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.964  -0.090   2.071  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.419   1.327   1.178  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.566   1.964  -0.895  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.736   1.833  -2.124  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.370   0.048  -1.616  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.791  -1.625   0.156  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.679  -1.464   1.322  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.029   0.655   2.599  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.924  -1.007   3.383  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.467  -0.140   2.867  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4   46                                             
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   41   50                                             
CONECT    5    4    6   51                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   52                                             
CONECT    9    8   10   53   54                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   55                                                  
CONECT   12   11   13   56                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   10   59                                                  
CONECT   16    8   17   18                                                  
CONECT   17   16   60   61   62                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28   63                                             
CONECT   21   20   22   64   65                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   26   68                                                  
CONECT   26   25   27   69                                                  
CONECT   27   26   22   70                                                  
CONECT   28   20   29   71                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39   72                                             
CONECT   32   31   33   73   74                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35   75                                                  
CONECT   35   34   36   76                                                  
CONECT   36   35   37   77                                                  
CONECT   37   36   38   78                                                  
CONECT   38   37   33   79                                                  
CONECT   39   31   40   41                                                  
CONECT   40   39   80   81   82                                             
CONECT   41   39   42    4                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
    0.3512   -4.7982    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cyclo-(L-nme-phe-L-phe-L-nme-phe-L-val)	MeSH

Chemical Formula

C₃₄H₄₀N₄O₄

Average Mass

568.7180 Da

Monoisotopic Mass

568.30496 Da

IUPAC Name

(6S,9S)-3,6,12-tribenzyl-1,7-dimethyl-9-(propan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

Traditional Name

(6S,9S)-3,6,12-tribenzyl-9-isopropyl-1,7-dimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O

InChI Identifier

InChI=1S/C34H40N4O4/c1-23(2)30-34(42)38(4)28(21-25-16-10-6-11-17-25)31(39)35-27(20-24-14-8-5-9-15-24)33(41)37(3)29(32(40)36-30)22-26-18-12-7-13-19-26/h5-19,23,27-30H,20-22H2,1-4H3,(H,35,39)(H,36,40)/t27-,28-,29-,30-/m0/s1

InChI Key

YJRWOFGXVILYEW-KRCBVYEFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hirsutella sp.	NPAtlas	16124786

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.64	ALOGPS
logP	4.16	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.09	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.84 m³·mol⁻¹	ChemAxon
Polarizability	62.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009802

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10217104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21594006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lang G, Blunt JW, Cummings NJ, Cole AL, Munro MH: Hirsutide, a cyclic tetrapeptide from a spider-derived entomopathogenic fungus, Hirsutella sp. J Nat Prod. 2005 Aug;68(8):1303-5. doi: 10.1021/np0501536. [PubMed:16124786 ]

Showing NP-Card for Hirsutide (NP0006006)

MOL for NP0006006 (Hirsutide)

3D MOL for NP0006006 (Hirsutide)

3D SDF for NP0006006 (Hirsutide)

3D-SDF for NP0006006 (Hirsutide)

PDB for NP0006006 (Hirsutide)

3D PDB for NP0006006 (Hirsutide)

SMILES for NP0006006 (Hirsutide)

INCHI for NP0006006 (Hirsutide)

Structure for NP0006006 (Hirsutide)

3D Structure for NP0006006 (Hirsutide)