NP-MRD: Showing NP-Card for caesalminaxin B (NP0042984)

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Record Information

Version

2.0

Created at

2021-06-21 00:30:28 UTC

Updated at

2021-06-30 00:18:24 UTC

NP-MRD ID

NP0042984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalminaxin B

Provided By

JEOL Database JEOL Logo

Description

caesalminaxin B is found in Caesalpinia minax. caesalminaxin B was first documented in 2013 (Zheng, Y., et al.). Based on a literature review very few articles have been published on (1R,2R,3'R,3'aS,4'R,5S,5'S,5'aR,9'S,9'aS,9'bS)-4',9'-bis(acetyloxy)-3',5'a-dihydroxy-3',6',6',9'a-tetramethyl-3-oxo-dodecahydro-4,6-dioxaspiro[bicyclo[3.1.0]Hexane-2,2'-cyclopenta[a]naphthalene]-5'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102303D          

 73 77  0  0  0  0            999 V2000
   -3.8594   -4.5599   -3.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -4.3196   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -4.4108   -1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -3.9787   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -3.7122   -0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -5.0267    0.6599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1478   -5.5504    0.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0080   -4.5493    0.7978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1252   -4.4249    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -5.2621    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -3.1611    0.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1243   -3.4672   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -2.0088    0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0845   -2.4943   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -2.1521    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -2.6829    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.5200    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -0.7025   -0.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2871    0.3816    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.6507   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    1.8183    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.0307   -1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -0.2545   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9189   -1.4054   -0.7273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2972   -0.7371   -0.9078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0085    0.7839   -1.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8524    1.3932   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    1.2224   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    2.1712   -1.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721    2.3007   -0.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4532    2.9190    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.4889    0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4756    0.8753   -1.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8456    2.2393   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.4997   -2.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.6125    0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0549   -2.1220    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -4.8553   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -3.6418   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -5.3680   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -3.3395    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -4.9156    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -5.7936    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -5.8529   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -6.4727    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.6943    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -5.3832    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -4.1550    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -5.3453   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -6.2865    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -4.7653    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -3.4314   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -1.7671    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.2147    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -3.7647    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -2.4335   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.8633   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.5648    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    2.6897    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    2.0612   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    0.0826    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -1.7570   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.1338   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.9543   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    2.3641    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.9575    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    2.5097    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    3.0174   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    2.2696   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.9652   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.4384    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -2.9286    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.5926    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1  0  0  0
 29 27  1  0  0  0  0
 36 37  1  1  0  0  0
 18 19  1  0  0  0  0
 11 12  1  6  0  0  0
  6  5  1  0  0  0  0
  8 10  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
  8 11  1  0  0  0  0
 24 62  1  6  0  0  0
 36  5  1  0  0  0  0
  5  4  1  0  0  0  0
 36 11  1  0  0  0  0
  4  2  1  0  0  0  0
 27 28  2  0  0  0  0
  2  1  1  0  0  0  0
 26 32  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 32 31  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 13 18  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
  2  3  2  0  0  0  0
 24 23  1  0  0  0  0
 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
  6  7  1  0  0  0  0
 33 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 30 29  1  0  0  0  0
 23 61  1  1  0  0  0
 26 27  1  6  0  0  0
 32 66  1  1  0  0  0
 30 65  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  5 41  1  1  0  0  0
 13 53  1  1  0  0  0
 18 57  1  6  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 12 52  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 35 70  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.8594   -4.5599   -3.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -4.3196   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -4.4108   -1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -3.9787   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -3.7122   -0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -5.0267    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -5.5504    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -4.5493    0.7978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1252   -4.4249    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -5.2621    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -3.1611    0.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1243   -3.4672   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -2.0088    0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0845   -2.4943   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -2.1521    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -2.6829    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.5200    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -0.7025   -0.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2871    0.3816    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.6507   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    1.8183    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.0307   -1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -0.2545   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9189   -1.4054   -0.7273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2972   -0.7371   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8182   -4.8553   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -3.6418   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8141   -3.3395    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -4.9156    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -5.7936    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0295   -6.4727    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.6943    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1883    2.2696   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.9652   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.4384    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -2.9286    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.5926    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
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 36 37  1  1
 18 19  1  0
 11 12  1  6
  6  5  1  0
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  7  8  1  0
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  5  4  1  0
 36 11  1  0
  4  2  1  0
 27 28  2  0
  2  1  1  0
 26 32  1  0
 19 20  1  0
 30 31  1  0
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 32 31  1  0
 14 15  1  0
 36 24  1  0
 15 17  2  0
 11 13  1  0
 15 16  1  0
 13 18  1  0
 20 22  2  0
 18 23  1  0
  2  3  2  0
 24 23  1  0
 32 30  1  0
 23 33  1  0
  6  7  1  0
 33 26  1  0
 26 25  1  0
 25 24  1  0
 33 34  1  0
 33 35  1  6
 30 29  1  0
 23 61  1  1
 26 27  1  6
 32 66  1  1
 30 65  1  1
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  5 41  1  1
 13 53  1  1
 18 57  1  6
 34 67  1  0
 34 68  1  0
 34 69  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 12 52  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 25 63  1  0
 25 64  1  0
 35 70  1  0
M  END


  Mrv1652306212102303D          

 73 77  0  0  0  0            999 V2000
   -3.8594   -4.5599   -3.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -4.3196   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -4.4108   -1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -3.9787   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -3.7122   -0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -5.0267    0.6599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1478   -5.5504    0.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0080   -4.5493    0.7978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1252   -4.4249    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -5.2621    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -3.1611    0.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1243   -3.4672   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -2.0088    0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0845   -2.4943   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -2.1521    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -2.6829    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.5200    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -0.7025   -0.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2871    0.3816    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.6507   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    1.8183    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.0307   -1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -0.2545   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9189   -1.4054   -0.7273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2972   -0.7371   -0.9078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0085    0.7839   -1.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8524    1.3932   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    1.2224   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    2.1712   -1.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721    2.3007   -0.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4532    2.9190    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.4889    0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4756    0.8753   -1.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8456    2.2393   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.4997   -2.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.6125    0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0549   -2.1220    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -4.8553   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -3.6418   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -5.3680   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8899   -3.6943    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8022   -4.1550    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1934   -4.7653    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -3.4314   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -1.7671    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.2147    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -3.7647    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -2.4335   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.8633   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.5648    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    2.6897    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    2.0612   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    0.0826    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -1.7570   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.1338   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.9543   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    2.3641    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.9575    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    2.5097    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    3.0174   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    2.2696   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.9652   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.4384    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -2.9286    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.5926    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1  0  0  0
 29 27  1  0  0  0  0
 36 37  1  1  0  0  0
 18 19  1  0  0  0  0
 11 12  1  6  0  0  0
  6  5  1  0  0  0  0
  8 10  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
  8 11  1  0  0  0  0
 24 62  1  6  0  0  0
 36  5  1  0  0  0  0
  5  4  1  0  0  0  0
 36 11  1  0  0  0  0
  4  2  1  0  0  0  0
 27 28  2  0  0  0  0
  2  1  1  0  0  0  0
 26 32  1  0  0  0  0
 19 20  1  0  0  0  0
 30 31  1  0  0  0  0
 20 21  1  0  0  0  0
 32 31  1  0  0  0  0
 14 15  1  0  0  0  0
 36 24  1  0  0  0  0
 15 17  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 13 18  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
  2  3  2  0  0  0  0
 24 23  1  0  0  0  0
 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
  6  7  1  0  0  0  0
 33 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 30 29  1  0  0  0  0
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 26 27  1  6  0  0  0
 32 66  1  1  0  0  0
 30 65  1  1  0  0  0
  6 42  1  0  0  0  0
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  5 41  1  1  0  0  0
 13 53  1  1  0  0  0
 18 57  1  6  0  0  0
 34 67  1  0  0  0  0
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 34 69  1  0  0  0  0
  9 46  1  0  0  0  0
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 37 71  1  0  0  0  0
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 12 52  1  0  0  0  0
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 10 50  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 16 54  1  0  0  0  0
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 16 56  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[C@]11C(=O)O[C@]3([H])O[C@]13[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-11(27)33-15-8-9-22(4,5)26(32)18(35-13(3)29)17(34-12(2)28)16-14(23(15,26)6)10-25(24(16,7)31)19-20(36-19)37-21(25)30/h14-20,31-32H,8-10H2,1-7H3/t14-,15-,16-,17+,18-,19-,20-,23-,24+,25-,26+/m0/s1

> <INCHI_KEY>
XZZLGDNHYAYDSL-JVIZMYGVSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.563

> <EXACT_MASS>
524.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.10150115312085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3'R,3'aS,4'R,5S,5'S,5'aR,9'S,9'aS,9'bS)-4',9'-bis(acetyloxy)-3',5'a-dihydroxy-3',6',6',9'a-tetramethyl-3-oxo-dodecahydro-4,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-cyclopenta[a]naphthalene]-5'-yl acetate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.5471010766666654

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.975701038436302

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.961330272374227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.268846044750533

> <JCHEM_POLAR_SURFACE_AREA>
158.19

> <JCHEM_REFRACTIVITY>
121.0485

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3'R,3'aS,4'R,5S,5'S,5'aR,9'S,9'aS,9'bS)-4',9'-bis(acetyloxy)-3',5'a-dihydroxy-3',6',6',9'a-tetramethyl-3-oxo-octahydro-4,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-cyclopenta[a]naphthalene]-5'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.8594   -4.5599   -3.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -4.3196   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8424   -3.9787   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -3.7122   -0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -5.0267    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -5.5504    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -4.5493    0.7978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1252   -4.4249    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -5.2621    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -3.1611    0.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1312    1.8183    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.0307   -1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -0.2545   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9189   -1.4054   -0.7273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2972   -0.7371   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0549   -2.1220    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0531   -5.8529   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8022   -4.1550    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -5.3453   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4643   -3.7647    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7612   -0.8633   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.5648    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    2.6897    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    2.0612   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    0.0826    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -1.7570   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.1338   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.9543   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7131    0.9652   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3275   -2.9286    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.5926    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
 29 27  1  0
 36 37  1  1
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  8 10  1  0
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 36  5  1  0
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 14 15  1  0
 36 24  1  0
 15 17  2  0
 11 13  1  0
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  2  3  2  0
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  6  7  1  0
 33 26  1  0
 26 25  1  0
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 35 70  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.859  -4.560  -3.522  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.034  -4.320  -2.054  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.098  -4.411  -1.458  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.842  -3.979  -1.498  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.827  -3.712  -0.081  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.563  -5.027   0.660  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.148  -5.550   0.442  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.008  -4.549   0.798  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.125  -4.425   2.330  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.297  -5.262   0.334  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.273  -3.161   0.058  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.124  -3.467  -1.356  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.772  -2.009   0.339  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.084  -2.494  -0.054  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.140  -2.152   0.735  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -2.683   0.152  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.069  -1.520   1.779  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.496  -0.703  -0.485  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.287   0.382   0.067  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.485   0.651  -0.519  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.131   1.818   0.162  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.985   0.031  -1.446  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.966  -0.255  -0.366  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.919  -1.405  -0.727  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.297  -0.737  -0.908  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.009   0.784  -1.038  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.852   1.393  -2.161  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.686   1.222  -3.359  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.843   2.171  -1.619  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.672   2.301  -0.198  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.453   2.919   0.222  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.491   1.489   0.209  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.476   0.875  -1.294  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.846   2.239  -1.043  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.131   0.500  -2.635  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.768  -2.612   0.254  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.055  -2.122   1.704  0.00  0.00           C+0
HETATM   38  H   UNK     0      -4.818  -4.855  -3.957  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.522  -3.642  -4.009  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.141  -5.368  -3.682  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.814  -3.340   0.223  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.755  -4.916   1.731  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.263  -5.794   0.306  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.053  -5.853  -0.610  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.030  -6.473   1.026  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.890  -3.694   2.610  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.428  -5.383   2.771  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.802  -4.155   2.829  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.369  -5.345  -0.754  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.339  -6.287   0.727  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.193  -4.765   0.708  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.828  -3.431  -1.569  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.774  -1.767   1.406  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.264  -2.215   0.657  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.464  -3.765   0.294  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.474  -2.434  -0.910  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.761  -0.863  -1.537  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.352   1.565   1.202  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.474   2.690   0.109  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.068   2.061  -0.348  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.130   0.083   0.667  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.654  -1.757  -1.735  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.775  -1.134  -1.813  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.982  -0.954  -0.083  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.538   2.364   0.448  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.469   0.958   1.146  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.847   2.510   0.017  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.375   3.017  -1.605  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.188   2.270  -1.402  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.713   0.965  -3.271  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.909  -1.438   1.734  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.328  -2.929   2.384  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.213  -1.593   2.154  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   36    4   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    8    6   44   45                                             
CONECT    8    9   10    7   11                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   49   50   51                                             
CONECT   11   12    8   36   13                                             
CONECT   12   11   52                                                       
CONECT   13   14   11   18   53                                             
CONECT   14   13   15                                                       
CONECT   15   14   17   16                                                  
CONECT   16   15   54   55   56                                             
CONECT   17   15                                                            
CONECT   18   19   13   23   57                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   58   59   60                                             
CONECT   22   20                                                            
CONECT   23   18   24   33   61                                             
CONECT   24   62   36   23   25                                             
CONECT   25   26   24   63   64                                             
CONECT   26   32   33   25   27                                             
CONECT   27   29   28   26                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   31   32   29   65                                             
CONECT   31   30   32                                                       
CONECT   32   26   31   30   66                                             
CONECT   33   23   26   34   35                                             
CONECT   34   33   67   68   69                                             
CONECT   35   33   70                                                       
CONECT   36   37    5   11   24                                             
CONECT   37   36   71   72   73                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   30                                                            
CONECT   66   32                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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    2.1934   -4.7653    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -3.4314   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -1.7671    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.2147    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -3.7647    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -2.4335   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.8633   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.5648    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    2.6897    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    2.0612   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    0.0826    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -1.7570   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.1338   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.9543   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    2.3641    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.9575    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    2.5097    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    3.0174   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    2.2696   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.9652   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.4384    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -2.9286    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.5926    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
 29 27  1  0
 36 37  1  1
 18 19  1  0
 11 12  1  6
  6  5  1  0
  8 10  1  0
  7  8  1  0
 13 14  1  0
  8 11  1  0
 24 62  1  6
 36  5  1  0
  5  4  1  0
 36 11  1  0
  4  2  1  0
 27 28  2  0
  2  1  1  0
 26 32  1  0
 19 20  1  0
 30 31  1  0
 20 21  1  0
 32 31  1  0
 14 15  1  0
 36 24  1  0
 15 17  2  0
 11 13  1  0
 15 16  1  0
 13 18  1  0
 20 22  2  0
 18 23  1  0
  2  3  2  0
 24 23  1  0
 32 30  1  0
 23 33  1  0
  6  7  1  0
 33 26  1  0
 26 25  1  0
 25 24  1  0
 33 34  1  0
 33 35  1  6
 30 29  1  0
 23 61  1  1
 26 27  1  6
 32 66  1  1
 30 65  1  1
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  5 41  1  1
 13 53  1  1
 18 57  1  6
 34 67  1  0
 34 68  1  0
 34 69  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 12 52  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 25 63  1  0
 25 64  1  0
 35 70  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,3'r,3'AS,4'r,5S,5's,5'ar,9's,9'as,9'BS)-4',9'-bis(acetyloxy)-3',5'a-dihydroxy-3',6',6',9'a-tetramethyl-3-oxo-dodecahydro-4,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-cyclopenta[a]naphthalene]-5'-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₆O₁₁

Average Mass

524.5630 Da

Monoisotopic Mass

524.22576 Da

IUPAC Name

(1R,2R,3'R,3'aS,4'R,5S,5'S,5'aR,9'S,9'aS,9'bS)-4',9'-bis(acetyloxy)-3',5'a-dihydroxy-3',6',6',9'a-tetramethyl-3-oxo-dodecahydro-4,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-cyclopenta[a]naphthalene]-5'-yl acetate

Traditional Name

(1R,2R,3'R,3'aS,4'R,5S,5'S,5'aR,9'S,9'aS,9'bS)-4',9'-bis(acetyloxy)-3',5'a-dihydroxy-3',6',6',9'a-tetramethyl-3-oxo-octahydro-4,6-dioxaspiro[bicyclo[3.1.0]hexane-2,2'-cyclopenta[a]naphthalene]-5'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[C@]11C(=O)O[C@]3([H])O[C@]13[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C26H36O11/c1-11(27)33-15-8-9-22(4,5)26(32)18(35-13(3)29)17(34-12(2)28)16-14(23(15,26)6)10-25(24(16,7)31)19-20(36-19)37-21(25)30/h14-20,31-32H,8-10H2,1-7H3/t14-,15-,16-,17+,18-,19-,20-,23-,24+,25-,26+/m0/s1

InChI Key

XZZLGDNHYAYDSL-JVIZMYGVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caesalpinia minax	JEOL database	Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.54	ALOGPS
logP	0.55	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.05 m³·mol⁻¹	ChemAxon
Polarizability	52.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

30830009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139041724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng, Y., et al. (2013). Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013). J. Nat. Prod..

Showing NP-Card for caesalminaxin B (NP0042984)

MOL for NP0042984 (caesalminaxin B)

3D MOL for NP0042984 (caesalminaxin B)

3D SDF for NP0042984 (caesalminaxin B)

3D-SDF for NP0042984 (caesalminaxin B)

PDB for NP0042984 (caesalminaxin B)

3D PDB for NP0042984 (caesalminaxin B)

SMILES for NP0042984 (caesalminaxin B)

INCHI for NP0042984 (caesalminaxin B)

Structure for NP0042984 (caesalminaxin B)

3D Structure for NP0042984 (caesalminaxin B)