NP-MRD: Showing NP-Card for (3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0207015)

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Record Information

Version

2.0

Created at

2022-09-05 03:27:55 UTC

Updated at

2022-09-05 03:27:55 UTC

NP-MRD ID

NP0207015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione

Description

(3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1S)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaene-2,14-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione is found in Lissoclinum bistratum. Based on a literature review very few articles have been published on (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1S)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaene-2,14-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205272D          

 58 60  0  0  1  0            999 V2000
    4.9055   -3.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -1.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -1.3089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8578   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7116   -0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379   -0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8260   -0.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5642   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    0.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856    0.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    1.7844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8603    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    2.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    3.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    3.7469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5910    4.5190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0677    5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    5.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863    3.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    5.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    4.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8166    5.0185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    5.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    5.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    5.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    3.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    4.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    3.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6910    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    2.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8267    0.3449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0214   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    0.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  2  0  0  0  0
  9 57  1  0  0  0  0
 57 58  1  4  0  0  0
M  END

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
   -6.6011    1.1250   -1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202    0.4003   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4083    0.7832    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0198    1.9738    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    1.2336   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632    0.2365   -0.9607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4733    0.5636   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.3989   -0.5079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4539    1.5568   -1.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    2.6979   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    3.0352   -2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    3.7494   -0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0543    4.8403   -0.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4594    4.3135   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    5.8845   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    5.5975   -2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    4.2508    0.4514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    4.6607    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    5.3945    2.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    4.5106    0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7314    5.5747   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    4.9278   -2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    3.4575   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9999   -2.4864   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6956   -3.7889   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -3.8729   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -3.2628    2.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -4.1399    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -4.8878    3.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -4.4998    1.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650   -5.9990    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -6.4610    2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -5.2779    2.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -4.2653    1.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -3.2799    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -2.5699    2.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -2.8444    0.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6405   -3.9881   -0.6851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6536   -4.9751   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -3.4229   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2818    0.9379   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0158   -0.4829   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020   -1.3092    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.0314    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960   -0.2155    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042    2.4213    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4184    2.7226    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8771    1.5731    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -0.7479   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.3961   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -0.0508   -3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.6201   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    0.4146    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    2.8544   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0350    5.4169    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    3.6953    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    5.1658   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    3.6985   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1088    6.5068   -3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    5.5151   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4039    6.4070   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    6.0229   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052205272D          

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    3.4042    1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
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 31 32  1  0  0  0  0
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 36 37  1  1  0  0  0
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 39 40  1  0  0  0  0
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 56 57  2  0  0  0  0
  9 57  1  0  0  0  0
 57 58  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0207015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C1O)[C@H](C)CC)[C@H](C)CC)[C@H](C)OC(C)(C)C=C)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H73N7O8/c1-13-24(6)31-38(53)46-33(26(8)15-3)41(56)49-22-18-21-30(49)37(52)45-32(25(7)14-2)39(54)48-35(28(10)58-43(11,12)17-5)40(55)47-34(27(9)16-4)42(57)50-23-19-20-29(50)36(51)44-31/h17,24-35H,5,13-16,18-23H2,1-4,6-12H3,(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54)/t24-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
RIMDKZLFKQEDBI-UJLNGZMJSA-N

> <FORMULA>
C43H73N7O8

> <MOLECULAR_WEIGHT>
816.098

> <EXACT_MASS>
815.552062339

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
89.10581632428733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1S)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

> <JCHEM_LOGP>
7.657167432333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.698178384808846

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2274037010946928

> <JCHEM_PKA_STRONGEST_BASIC>
1.8505645090382619

> <JCHEM_POLAR_SURFACE_AREA>
212.79999999999998

> <JCHEM_REFRACTIVITY>
222.3883000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1S)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.157  -7.281   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.417  -6.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.281  -4.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.815  -4.726   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.747  -4.999   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.144  -3.328   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.405  -2.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.801  -3.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.268  -0.909   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.528  -0.024   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.813  -0.874   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.719  -2.411   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.191  -0.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.475  -1.036   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.853  -0.349   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.381  -2.574   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.003  -3.261   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      15.285   1.351   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.750   1.825   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.893   0.793   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.071   3.331   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.406   4.099   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.087   5.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.969   5.631   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      15.928   4.363   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      16.471   5.804   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.838   6.512   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.494   6.994   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.037   8.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.060   9.626   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.556   8.686   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.099  10.127   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.974   6.744   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.186   8.066   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.937   9.411   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.646   8.045   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.858   9.368   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.318   9.347   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.609  10.712   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.149  10.734   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      10.895   6.701   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       9.369   6.909   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.786   8.335   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.426   5.692   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.890   5.578   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.523   4.083   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.419   3.410   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       9.008   4.266   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       7.894   3.203   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.354   3.159   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.257   1.707   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.143   0.644   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.507  -0.853   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.665   1.077   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.302   2.574   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       9.735   1.273   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       9.872  -0.261   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.611  -1.146   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   51   57                                                       
CONECT   57   56    9   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₃N₇O₈

Average Mass

816.0980 Da

Monoisotopic Mass

815.55206 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C1O)[C@H](C)CC)[C@H](C)CC)[C@H](C)OC(C)(C)C=C)[C@H](C)CC

InChI Identifier

InChI=1S/C43H73N7O8/c1-13-24(6)31-38(53)46-33(26(8)15-3)41(56)49-22-18-21-30(49)37(52)45-32(25(7)14-2)39(54)48-35(28(10)58-43(11,12)17-5)40(55)47-34(27(9)16-4)42(57)50-23-19-20-29(50)36(51)44-31/h17,24-35H,5,13-16,18-23H2,1-4,6-12H3,(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54)/t24-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1

InChI Key

RIMDKZLFKQEDBI-UJLNGZMJSA-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
Lissoclinum bistratum	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
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Dialkyl ether
Ether
Polyol
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	7.66	ChemAxon
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	1.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.8 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	222.39 m³·mol⁻¹	ChemAxon
Polarizability	89.11 Å³	ChemAxon
Number of Rings	3	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

163045727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0207015)

MOL for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D MOL for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D SDF for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D-SDF for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

PDB for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D PDB for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

SMILES for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

INCHI for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

Structure for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D Structure for NP0207015 ((3s,6s,9r,15s,18s,21s,24s)-3,15,21-tris[(2r)-butan-2-yl]-6-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-[(1s)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)