NP-MRD: Showing NP-Card for 5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione (NP0288659)

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Record Information

Version

2.0

Created at

2022-09-09 18:27:24 UTC

Updated at

2022-09-09 18:27:24 UTC

NP-MRD ID

NP0288659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione

Description

9-(Butan-2-yl)-5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]Triaconta-4,7,10,19,22,25-hexaene-2,17-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione is found in Annona cherimola. 9-(Butan-2-yl)-5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]Triaconta-4,7,10,19,22,25-hexaene-2,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513082D          

 55 58  0  0  0  0            999 V2000
    9.2055   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004    0.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4211    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039   -0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7591    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5445    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762    1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7974    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    3.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6061    3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751    4.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7699    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    3.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    5.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    3.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    3.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    3.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8875   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0254    3.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322    4.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8399    3.4277    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  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
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
 16 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
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   -1.1410    3.1126   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    2.2284   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    3.3627   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    3.9990   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    2.8073    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -1.1299    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943    0.6496   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6118   -2.5910    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849    0.2170    3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917    1.6079    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    1.7651    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    0.7338   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 54  5  1  0
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 40100  1  0
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 41102  1  0
 44103  1  1
 45104  1  0
 45105  1  0
 47106  1  0
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 50108  1  0
 51109  1  0
 52110  1  0
 53111  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 19 81  1  0
M  END


  Mrv1533004261513082D          

 55 58  0  0  0  0            999 V2000
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    9.9766   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004    0.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4211    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039   -0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7591    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5445    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762    1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7974    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6061    3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751    4.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1846    3.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6767    5.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    3.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    3.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    3.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    0.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -1.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0254    3.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322    4.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8399    3.4277    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  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
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
 16 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56N8O9/c1-7-21(4)31-36(53)42-26(18-24-12-14-25(47)15-13-24)33(50)41-23(6)37(54)45-16-8-10-27(45)34(51)39-19-29(48)40-22(5)32(49)43-30(20(2)3)38(55)46-17-9-11-28(46)35(52)44-31/h12-15,20-23,26-28,30-31,47H,7-11,16-19H2,1-6H3,(H,39,51)(H,40,48)(H,41,50)(H,42,53)(H,43,49)(H,44,52)

> <INCHI_KEY>
RCLUPZYCRSJKQW-UHFFFAOYSA-N

> <FORMULA>
C38H56N8O9

> <MOLECULAR_WEIGHT>
768.913

> <EXACT_MASS>
768.417025415

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.9048670413673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(butan-2-yl)-6-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triacontan-2,5,8,11,17,20,23,26-octone

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.7432649120000007

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.632196985291937

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500067758969523

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3990835816817966

> <JCHEM_POLAR_SURFACE_AREA>
235.45

> <JCHEM_REFRACTIVITY>
198.45560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triacontan-2,5,8,11,17,20,23,26-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      17.184  -4.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.623  -4.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.869  -2.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.308  -1.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.675  -1.513   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.921   0.007   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.453   0.164   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.354  -1.085   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.084   1.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.550   2.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.555   3.580   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.859   4.671   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.182   2.817   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.155   4.011   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.677   4.247   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.608   5.450   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      18.088   5.696   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.931   7.228   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.180   8.129   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.527   7.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.370   9.391   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      15.278   6.958   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.084   7.931   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.330   9.451   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.645   7.383   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      12.399   5.863   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.867   5.707   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.966   6.956   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.236   4.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.770   3.831   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.765   2.291   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.460   1.200   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      11.137   3.053   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      10.164   1.859   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.643   1.623   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.712   0.420   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.739  -0.774   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.232   0.174   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.388  -1.358   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.139  -2.259   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.793  -1.989   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.949  -3.521   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.701  -4.422   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.857  -5.954   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.608  -6.855   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.203  -6.224   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.954  -7.126   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.047  -4.692   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.296  -3.791   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      15.042  -1.087   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      16.236  -2.060   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.990  -3.580   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      20.581   6.644   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.033   8.084   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.101   6.398   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   53                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43                                                       
CONECT   50   41   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
CONECT   53   16   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₆N₈O₉

Average Mass

768.9130 Da

Monoisotopic Mass

768.41703 Da

IUPAC Name

9-(butan-2-yl)-6-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triacontan-2,5,8,11,17,20,23,26-octone

Traditional Name

6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triacontan-2,5,8,11,17,20,23,26-octone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O)C(C)C

InChI Identifier

InChI=1S/C38H56N8O9/c1-7-21(4)31-36(53)42-26(18-24-12-14-25(47)15-13-24)33(50)41-23(6)37(54)45-16-8-10-27(45)34(51)39-19-29(48)40-22(5)32(49)43-30(20(2)3)38(55)46-17-9-11-28(46)35(52)44-31/h12-15,20-23,26-28,30-31,47H,7-11,16-19H2,1-6H3,(H,39,51)(H,40,48)(H,41,50)(H,42,53)(H,43,49)(H,44,52)

InChI Key

RCLUPZYCRSJKQW-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Annona cherimola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.08	ALOGPS
logP	-0.74	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	235.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	198.46 m³·mol⁻¹	ChemAxon
Polarizability	80.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

73020333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione (NP0288659)

MOL for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D MOL for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D SDF for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D-SDF for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

PDB for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D PDB for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

SMILES for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

INCHI for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

Structure for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D Structure for NP0288659 (5,8,11,20,23,26-hexahydroxy-6-[(4-hydroxyphenyl)methyl]-18-isopropyl-3,21-dimethyl-9-(sec-butyl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)