NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate (NP0155129)

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Record Information

Version

2.0

Created at

2022-09-02 12:08:11 UTC

Updated at

2022-09-02 12:08:11 UTC

NP-MRD ID

NP0155129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate

Description

Celangulin II belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate is found in Celastrus angulatus. Based on a literature review very few articles have been published on Celangulin II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214082D          

 51 55  0  0  1  0            999 V2000
    6.2664    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820    0.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1160    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4546   -1.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -4.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2946   -2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -4.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5690   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -2.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -3.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -4.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4929   -1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -2.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9946   -1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -2.2085    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  2  0  0  0  0
 25 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 15 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
    4.1811   -1.8467   -3.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -2.3105   -2.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -2.8600   -3.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -2.1614   -1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -2.5793   -1.5761 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6500   -3.5219   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -3.3373    0.3664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7006   -4.5805    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -3.5401   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -2.0298    0.9671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2065   -1.8373    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -1.3771    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -0.4084    2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -2.3837    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.5723    2.6491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2325    0.5741    1.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4016    1.6365    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    2.8836    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    3.0900    2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    3.9502    2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    3.9004    3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    5.1441    3.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    5.9096    3.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    5.2172    3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.2708    0.2499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2694    0.3049   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    1.2854   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    2.2211   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    1.3077   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    2.2819   -2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6582    1.2409   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0414    3.4355   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -1.4109   -1.3860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3578   -0.3895   -2.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1334    1.0117   -4.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -0.6103   -3.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4278   -2.6727    3.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -3.0666    4.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -4.0670    5.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -2.5524    4.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -1.2996   -4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -1.1163   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  1
 47 90  1  6
 50 91  1  0
 50 92  1  0
 50 93  1  0
 16 69  1  6
 24 72  1  0
 22 71  1  0
 21 70  1  0
 25 73  1  6
 33 76  1  0
 31 75  1  0
 30 74  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
M  END


  Mrv1652309022214082D          

 51 55  0  0  1  0            999 V2000
    6.2664    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820    0.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1160    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4546   -1.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -4.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2946   -2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -4.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5690   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -2.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -3.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -4.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4929   -1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -2.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9946   -1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -2.2085    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  2  0  0  0  0
 25 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 15 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0155129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(=O)C1=COC=C1)[C@@H]2OC(=O)C1=COC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O16/c1-17(2)29(39)45-16-34-26(47-19(4)37)23(46-18(3)36)13-33(8,42)35(34)27(48-20(5)38)24(32(6,7)51-35)25(49-30(40)21-9-11-43-14-21)28(34)50-31(41)22-10-12-44-15-22/h9-12,14-15,17,23-28,42H,13,16H2,1-8H3/t23-,24+,25+,26-,27+,28-,33-,34-,35-/m0/s1

> <INCHI_KEY>
WSXXLLLVOJEZCC-DUHPUZQDSA-N

> <FORMULA>
C35H42O16

> <MOLECULAR_WEIGHT>
718.705

> <EXACT_MASS>
718.247285272

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.4849509603252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl furan-3-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.342283766333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.66864250468372

> <JCHEM_PKA_STRONGEST_BASIC>
-2.765518073410696

> <JCHEM_POLAR_SURFACE_AREA>
213.53999999999994

> <JCHEM_REFRACTIVITY>
166.91830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl furan-3-carboxylate

> <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      11.697   1.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.074   1.907   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.974   3.500   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.926   0.653   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.528  -0.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.832   0.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.292   1.038   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.817   2.605   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.325   2.371   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.358  -0.230   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.086   0.855   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.668   0.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.080  -0.272   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.604   1.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.976  -1.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.664  -2.977   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.849  -3.316   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.872  -3.705   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.072  -2.633   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.011  -5.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.527  -5.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.741  -7.245   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.356  -7.919   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.287  -6.810   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.264  -3.104   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.283  -4.861   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.472  -6.499   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.768  -7.911   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.582  -7.579   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.029  -9.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.225  -9.987   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.517  -9.149   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.120  -7.661   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.118  -1.701   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.662  -2.860   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.274  -3.684   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.335  -5.078   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.898  -5.433   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.641  -6.450   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.154  -6.968   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.520  -8.083   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.690  -1.749   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.387  -2.272   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.937  -3.386   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.553  -3.084   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.560  -4.888   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.242  -0.958   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.723  -2.317   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.234  -3.919   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.957  -5.417   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.728  -4.122   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   34   47                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   47                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   16   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   25   10   35   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   34    5   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   15   10   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₂O₁₆

Average Mass

718.7050 Da

Monoisotopic Mass

718.24729 Da

IUPAC Name

(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl furan-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(=O)C1=COC=C1)[C@@H]2OC(=O)C1=COC=C1)OC(C)=O

InChI Identifier

InChI=1S/C35H42O16/c1-17(2)29(39)45-16-34-26(47-19(4)37)23(46-18(3)36)13-33(8,42)35(34)27(48-20(5)38)24(32(6,7)51-35)25(49-30(40)21-9-11-43-14-21)28(34)50-31(41)22-10-12-44-15-22/h9-12,14-15,17,23-28,42H,13,16H2,1-8H3/t23-,24+,25+,26-,27+,28-,33-,34-,35-/m0/s1

InChI Key

WSXXLLLVOJEZCC-DUHPUZQDSA-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
Celastrus angulatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclitol or derivatives
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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	2.84	ALOGPS
logP	2.34	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	213.54 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	166.92 m³·mol⁻¹	ChemAxon
Polarizability	70.48 Å³	ChemAxon
Number of Rings	5	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

8970271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10794963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate (NP0155129)

MOL for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D MOL for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D SDF for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D-SDF for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

PDB for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D PDB for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

SMILES for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

INCHI for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

Structure for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D Structure for NP0155129 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)