NP-MRD: Showing NP-Card for 6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate (NP0151840)

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Record Information

Version

2.0

Created at

2022-09-02 08:12:58 UTC

Updated at

2022-09-02 08:12:58 UTC

NP-MRD ID

NP0151840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate

Description

6,7,24,25-Tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]Tritriaconta-14,16-dien-18-yl benzoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate is found in Trigonostemon reidioides. Based on a literature review very few articles have been published on 6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]Tritriaconta-14,16-dien-18-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210122D          

 58 67  0  0  0  0            999 V2000
    6.9977    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    3.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5522    5.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8577    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    5.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136    5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986    4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1632    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427    3.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215    4.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    4.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6426    3.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    2.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0490   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -1.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7796   -1.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432    0.1134    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17  7  1  4  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 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
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 37 51  1  0  0  0  0
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  3 58  1  0  0  0  0
M  END

     RDKit          3D

110119  0  0  0  0  0  0  0  0999 V2000
    3.0097   -2.9714   -2.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -1.9881   -1.9269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2965   -1.4695   -0.9454 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4610   -2.6139    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -3.7140   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -2.7577   -0.9692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573   -3.3851   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -3.1913   -1.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9744   -4.3394   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -3.3648    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.9284   -1.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0248   -1.8592   -2.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.8800   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0321   -2.1091    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -1.0267    1.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1650   -1.3139    2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.1608    3.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.4287    4.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -1.8627    5.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -2.0227    4.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -1.7470    3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.9406    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -0.7558   -0.8674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7528    0.5641   -1.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9531    0.8916   -2.5681 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1624    2.2886    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2627    2.4892    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    2.7469    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.9898   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.8521   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -0.1455   -0.3022 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2762    0.3151    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    0.5187    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9116   -4.3431   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4395   -4.5042   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -3.1250   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -5.2637   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -4.0389   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -4.4650   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4667    4.9863   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    1.9250   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4768    1.2369    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    4.1004    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    2.7658    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    4.5570    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    2.4265    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    3.7618    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4151    0.5568   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.3010    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    0.9959    4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7195    1.7893    4.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    2.2395    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    1.9035    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    1.1134   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -0.4361   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887    0.2425   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -1.4760   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -1.1209    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  5  1  0
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  3 45  1  0
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 16 17  2  0
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 45101  1  1
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 58110  1  0
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 21 81  1  0
M  END


  Mrv1652309022210122D          

 58 67  0  0  0  0            999 V2000
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    7.8145    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    3.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5522    5.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8577    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    5.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136    5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986    4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1632    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427    3.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215    4.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1746    4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5775    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6138    1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9396    2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    3.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    2.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0490   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -1.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -1.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432    0.1134    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17  7  1  4  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 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  1  0  0  0  0
 41 42  2  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
 41 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 37 51  1  0  0  0  0
 27 51  1  0  0  0  0
 51 52  1  0  0  0  0
 40 52  1  0  0  0  0
 48 53  1  0  0  0  0
 38 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
  3 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CCC1C(OC(=O)C1=CC=CC=C1)C=CC=CC(=O)OC1CCC3C1(O)C(O)C1(CO)OC1C1C4OC5(OC(C(C)C31O5)C4(O)C(C)(O)C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H52O13/c1-24-27-18-19-29(24)30(53-38(48)26-12-6-4-7-13-26)16-10-11-17-33(47)54-32-21-20-31-42(32,51)39(49)41(23-46)36(55-41)34-37-44(52,40(3,50)22-27)35-25(2)43(31,34)58-45(56-35,57-37)28-14-8-5-9-15-28/h4-17,24-25,27,29-32,34-37,39,46,49-52H,18-23H2,1-3H3

> <INCHI_KEY>
IXYFWJDPNIHVPG-UHFFFAOYSA-N

> <FORMULA>
C45H52O13

> <MOLECULAR_WEIGHT>
800.898

> <EXACT_MASS>
800.340791734

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
84.58319753771593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.409911396666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431798091973434

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74806427814673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1494106649409987

> <JCHEM_POLAR_SURFACE_AREA>
193.96999999999997

> <JCHEM_REFRACTIVITY>
205.91629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      13.062   2.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.587   3.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.595   1.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.064   2.443   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.887   3.975   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.429   4.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.743   6.037   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.215   6.890   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.869   8.360   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.964   9.606   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.401   8.521   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.027   9.928   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.559  10.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.464   8.844   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.838   7.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.306   7.276   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.724   7.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.360   8.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.798   8.448   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.204   8.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.793   7.487   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.390   8.350   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.858   6.164   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.678   4.537   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.796   3.229   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.746   1.982   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.318   2.372   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.134   3.953   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.248   2.861   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.221   5.051   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.666   6.632   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.750   4.931   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.456   6.244   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.652   7.102   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.290   4.949   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.535   3.607   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.858   2.148   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.638   0.587   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.012   1.460   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.905   0.339   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.400   0.746   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.031   1.950   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.559   2.142   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.489   0.914   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.891  -0.505   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.363  -0.697   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.414  -1.553   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.525  -1.182   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.282  -0.043   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.983  -0.960   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.900   1.545   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.895   2.173   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.701  -1.092   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.896  -2.630   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.542  -0.919   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.605  -2.282   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.655  -2.594   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.827   0.212   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   51                                                  
CONECT   28   27   24   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35   36                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36   38   51                                                  
CONECT   38   37   39   53                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47   52                                             
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   40   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   37   27   52                                             
CONECT   52   51   40                                                       
CONECT   53   48   38   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55    3                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  134    0
END

View in JSmol

Synonyms

Value	Source
6,7,24,25-Tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1,.0,.0,.0,.0,.0,]tritriaconta-14,16-dien-18-yl benzoic acid	Generator

Chemical Formula

C₄₅H₅₂O₁₃

Average Mass

800.8980 Da

Monoisotopic Mass

800.34079 Da

IUPAC Name

6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2CCC1C(OC(=O)C1=CC=CC=C1)C=CC=CC(=O)OC1CCC3C1(O)C(O)C1(CO)OC1C1C4OC5(OC(C(C)C31O5)C4(O)C(C)(O)C2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C45H52O13/c1-24-27-18-19-29(24)30(53-38(48)26-12-6-4-7-13-26)16-10-11-17-33(47)54-32-21-20-31-42(32,51)39(49)41(23-46)36(55-41)34-37-44(52,40(3,50)22-27)35-25(2)43(31,34)58-45(56-35,57-37)28-14-8-5-9-15-28/h4-17,24-25,27,29-32,34-37,39,46,49-52H,18-23H2,1-3H3

InChI Key

IXYFWJDPNIHVPG-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
Trigonostemon reidioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Carboxylic acid orthoester
Ortho ester
Meta-dioxane
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Orthocarboxylic acid derivative
Oxirane
Polyol
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Primary alcohol
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	3.14	ALOGPS
logP	4.41	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	205.92 m³·mol⁻¹	ChemAxon
Polarizability	84.58 Å³	ChemAxon
Number of Rings	10	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

72774747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate (NP0151840)

MOL for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

3D MOL for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

3D SDF for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

3D-SDF for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

PDB for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

3D PDB for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

SMILES for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

INCHI for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

Structure for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)

3D Structure for NP0151840 (6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl benzoate)