NP-MRD: Showing NP-Card for Clavosine A (NP0069723)

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Record Information

Version

1.0

Created at

2022-04-28 15:04:40 UTC

Updated at

2022-04-28 15:04:40 UTC

NP-MRD ID

NP0069723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clavosine A

Description

(2Z,4E,6E,8E,10R,11R,12S,13S,15S)-15-[(2R,3R,5S,7S,8S,9S)-7-[(2E)-3-{2-[(2S,4R)-4-{[(2S,3S,4S)-4-(dimethylamino)-1,2,3-trihydroxy-5-methoxypentylidene]amino}pentan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-4,4,8-trimethyl-3-(phosphonooxy)-9-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1,6-dioxaspiro[4.5]Decan-2-yl]-11,13-dihydroxy-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenimidic acid belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Clavosine A is found in Myriastra clavosa and Stelletta clavosa. Based on a literature review very few articles have been published on (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-15-[(2R,3R,5S,7S,8S,9S)-7-[(2E)-3-{2-[(2S,4R)-4-{[(2S,3S,4S)-4-(dimethylamino)-1,2,3-trihydroxy-5-methoxypentylidene]amino}pentan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-4,4,8-trimethyl-3-(phosphonooxy)-9-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1,6-dioxaspiro[4.5]Decan-2-yl]-11,13-dihydroxy-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217042D          

 85 88  0  0  1  0            999 V2000
   -3.3512   -6.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -6.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -7.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -7.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032   -7.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -8.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -8.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -9.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -9.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1384  -10.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9588  -10.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4438   -9.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082   -8.8297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2877   -8.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9522   -7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5931   -8.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2576   -7.4086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7425   -6.7412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4069   -5.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5864   -5.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1015   -6.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4371   -7.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810   -6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -5.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8919   -5.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630   -6.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0479   -6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463  -10.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984  -11.5784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8520  -11.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7658  -10.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5665  -11.6554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5665  -12.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810  -12.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2810  -13.7179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9955  -14.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9955  -14.9554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7099  -15.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4244  -14.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4244  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1389  -15.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1389  -16.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8533  -16.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8533  -17.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5678  -17.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5678  -18.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8533  -19.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8533  -19.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1389  -18.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2823  -17.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8533  -14.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810  -15.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7099  -13.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5665  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2810  -11.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810  -10.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9268  -12.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5399  -12.9374    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0920  -12.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879  -13.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1530  -13.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892  -10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739  -11.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -6.3266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8830   -5.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -6.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -6.3266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4541   -5.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -6.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -6.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -5.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -6.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4038   -6.3266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1183   -6.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8327   -6.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -6.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -6.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -7.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -7.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -7.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -5.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -7.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  6  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 19 26  1  6  0  0  0
 26 27  1  0  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 11 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
 11 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 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
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 43 53  1  0  0  0  0
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 31 60  1  1  0  0  0
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  2 67  1  0  0  0  0
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 76 84  1  1  0  0  0
 75 85  1  6  0  0  0
M  END

     RDKit          3D

186189  0  0  0  0  0  0  0  0999 V2000
    3.4892    6.7182   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    5.7087   -2.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    4.4366   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    4.0812   -1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9195    4.0519   -1.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7931    3.1104   -2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    5.3400   -1.9968 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4257    6.2675   -0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    5.1957   -2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    4.4743   -3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    5.8517   -1.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    5.6996   -1.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0929    7.0697   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688    4.7696   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078    4.4969   -0.9565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5295    5.6916   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603    3.4310    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    2.9401    0.9520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405    1.9966    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    1.2160    2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474    0.3376    3.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -0.3889    4.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.2162    4.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2671   -0.7901    2.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.7082    2.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1064    0.1516    3.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.4069    4.7839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2371   -1.4361    4.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -1.2788    6.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9045   -1.0248    5.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -0.8937    6.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7076    0.2900    7.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -2.1751    7.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2456   -2.8187    6.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633   -2.9154    7.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -3.1172    7.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9547   -3.8345    8.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -5.2008    8.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -2.3967    6.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2282   -2.0737    8.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -2.8497    8.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -0.9267    5.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6249   -2.4132    5.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.9644    2.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -2.7216    1.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3539   -3.8087    0.8070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7163   -3.5267   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -4.6691   -1.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1922   -4.9646   -0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -4.4726   -2.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4547   -5.5759   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -3.1323   -2.9921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5893   -2.4852   -2.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -2.9176   -4.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4564   -3.7470   -5.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282217042D          

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M  END
> <DATABASE_ID>
NP0069723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@H]([C@H](O)[C@H](O)C(=O)N[C@H](C)C[C@H](C)C1=NC(\C=C\C[C@@H]2O[C@@]3(C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C(N)=O)OC)[C@H](OP(O)(O)=O)C3(C)C)=CO1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C60H101N4O20P/c1-32(25-47(61)66)21-19-22-33(2)34(3)26-35(4)48(67)38(7)43(65)28-45(75-15)52-55(84-85(71,72)73)59(10,11)60(83-52)29-46(81-58-54(78-18)53(77-17)51(76-16)40(9)80-58)39(8)44(82-60)24-20-23-41-30-79-57(63-41)36(5)27-37(6)62-56(70)50(69)49(68)42(31-74-14)64(12)13/h19-23,25-26,30,35-40,42-46,48-55,58,65,67-69H,24,27-29,31H2,1-18H3,(H2,61,66)(H,62,70)(H2,71,72,73)/b21-19+,23-20+,32-25-,33-22+,34-26+/t35-,36+,37-,38+,39-,40+,42+,43+,44+,45+,46+,48-,49+,50+,51+,52-,53-,54-,55+,58+,60+/m1/s1

> <INCHI_KEY>
YTSZONUMWPRLEY-HXUBOJLFSA-N

> <FORMULA>
C60H101N4O20P

> <MOLECULAR_WEIGHT>
1229.45

> <EXACT_MASS>
1228.674678666

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
130.90235750637203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5S,7S,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-carbamoyl-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]pentan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-4,4,8-trimethyl-9-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
2.3599969690531375

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.171553153944393

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1460290425610142

> <JCHEM_PKA_STRONGEST_BASIC>
8.216075368716904

> <JCHEM_POLAR_SURFACE_AREA>
332.21000000000004

> <JCHEM_REFRACTIVITY>
319.48100000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5S,7S,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-carbamoyl-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]pentan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-4,4,8-trimethyl-9-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1,6-dioxaspiro[4.5]decan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      -6.256 -11.953   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.849 -12.580   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.010 -14.111   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.516 -14.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.286 -13.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.142 -15.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.674 -15.999   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.300 -17.406   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.832 -17.567   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.458 -18.974   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -12.990 -19.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.895 -17.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.269 -16.482   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.737 -16.321   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.111 -14.914   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -14.174 -15.236   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -13.547 -13.829   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.453 -12.584   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.826 -11.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.295 -11.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.390 -12.262   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.016 -13.668   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.858 -12.101   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.668  -9.609   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.137  -9.448   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -14.731  -9.931   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.105  -8.524   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -15.984 -12.745   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -16.889 -11.499   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.220 -20.469   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.250 -21.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.657 -20.987   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.496 -19.455   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -15.991 -21.757   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.991 -23.297   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.325 -24.067   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.325 -25.607   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.658 -26.377   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.658 -27.917   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -19.992 -28.687   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.326 -27.917   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -21.326 -26.377   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -22.659 -28.687   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -22.659 -30.227   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -23.993 -30.997   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -23.993 -32.537   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -25.327 -33.307   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -25.327 -34.847   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -23.993 -35.617   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -23.993 -37.157   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0     -22.659 -34.847   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0     -26.660 -32.537   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -23.993 -27.917   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.325 -28.687   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -19.992 -25.607   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -15.991 -26.377   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -18.658 -23.297   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -17.325 -20.987   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -17.325 -19.447   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -12.930 -23.119   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0     -14.075 -24.150   0.000  0.00  0.00           P+0
HETATM   62  O   UNK     0     -15.105 -23.005   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -13.044 -25.294   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -15.219 -25.180   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.806 -19.857   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -10.965 -21.361   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -3.515 -11.810   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.515 -10.270   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.181 -12.580   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.848 -11.810   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.848 -10.270   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0       0.486 -12.580   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       1.820 -11.810   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       1.820 -10.270   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       3.153 -12.580   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.487 -11.810   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.821 -12.580   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.154 -11.810   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       8.488 -12.580   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       9.822 -11.810   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0       5.821 -14.120   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0       7.154 -14.890   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       4.487 -14.890   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       4.487 -10.270   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       3.153 -14.120   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   67                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   30   33                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24                                                            
CONECT   26   19   27                                                       
CONECT   27   26                                                            
CONECT   28   18   29                                                       
CONECT   29   28                                                            
CONECT   30   11   31   65   66                                             
CONECT   31   30   32   60                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   11                                                       
CONECT   34   32   35   58                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   57                                                  
CONECT   37   36   38   56                                                  
CONECT   38   37   39   55                                                  
CONECT   39   38   40   54                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   53                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47                                                            
CONECT   53   43                                                            
CONECT   54   39                                                            
CONECT   55   38                                                            
CONECT   56   37                                                            
CONECT   57   36                                                            
CONECT   58   34   59                                                       
CONECT   59   58                                                            
CONECT   60   31   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67    2   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   85                                                  
CONECT   76   75   77   84                                                  
CONECT   77   76   78   81                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   77   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   76                                                            
CONECT   85   75                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₀H₁₀₁N₄O₂₀P

Average Mass

1229.4500 Da

Monoisotopic Mass

1228.67468 Da

IUPAC Name

{[(2R,3R,5S,7S,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-carbamoyl-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]pentan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-4,4,8-trimethyl-9-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,5S,7S,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-carbamoyl-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]pentan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-4,4,8-trimethyl-9-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1,6-dioxaspiro[4.5]decan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

COC[C@@H]([C@H](O)[C@H](O)C(=O)N[C@H](C)C[C@H](C)C1=NC(\C=C\C[C@@H]2O[C@@]3(C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C(N)=O)OC)[C@H](OP(O)(O)=O)C3(C)C)=CO1)N(C)C

InChI Identifier

InChI=1S/C60H101N4O20P/c1-32(25-47(61)66)21-19-22-33(2)34(3)26-35(4)48(67)38(7)43(65)28-45(75-15)52-55(84-85(71,72)73)59(10,11)60(83-52)29-46(81-58-54(78-18)53(77-17)51(76-16)40(9)80-58)39(8)44(82-60)24-20-23-41-30-79-57(63-41)36(5)27-37(6)62-56(70)50(69)49(68)42(31-74-14)64(12)13/h19-23,25-26,30,35-40,42-46,48-55,58,65,67-69H,24,27-29,31H2,1-18H3,(H2,61,66)(H,62,70)(H2,71,72,73)/b21-19+,23-20+,32-25-,33-22+,34-26+/t35-,36+,37-,38+,39-,40+,42+,43+,44+,45+,46+,48-,49+,50+,51+,52-,53-,54-,55+,58+,60+/m1/s1

InChI Key

YTSZONUMWPRLEY-HXUBOJLFSA-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
Myriastra clavosa	-	KNApSAcK
Stelletta clavosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
O-glycosyl compound
Glycosyl compound
Monoterpenoid
Aromatic monoterpenoid
Monoalkyl phosphate
2,4-disubstituted 1,3-oxazole
Ketal
Fatty amide
Phosphoric acid ester
Monosaccharide
Fatty acyl
Alkyl phosphate
N-acyl-amine
Organic phosphoric acid derivative
Oxane
Heteroaromatic compound
Oxolane
1,3-aminoalcohol
Oxazole
Azole
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Azacycle
Oxacycle
Acetal
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Amine
Organonitrogen compound
Organooxygen 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	2.36	ChemAxon
pKa (Strongest Acidic)	1.15	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	332.21 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	319.48 m³·mol⁻¹	ChemAxon
Polarizability	130.9 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	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

10275393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21668377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Clavosine A (NP0069723)

MOL for NP0069723 (Clavosine A)

3D MOL for NP0069723 (Clavosine A)

3D SDF for NP0069723 (Clavosine A)

3D-SDF for NP0069723 (Clavosine A)

PDB for NP0069723 (Clavosine A)

3D PDB for NP0069723 (Clavosine A)

SMILES for NP0069723 (Clavosine A)

INCHI for NP0069723 (Clavosine A)

Structure for NP0069723 (Clavosine A)

3D Structure for NP0069723 (Clavosine A)