NP-MRD: Showing NP-Card for 3,4-dihydro-11-hydroxybrianthein V (NP0024364)

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Record Information

Version

2.0

Created at

2021-06-19 16:46:01 UTC

Updated at

2021-06-29 23:48:39 UTC

NP-MRD ID

NP0024364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dihydro-11-hydroxybrianthein V

Provided By

JEOL Database JEOL Logo

Description

3,4-dihydro-11-hydroxybrianthein V is found in Briareum asbestium. 3,4-dihydro-11-hydroxybrianthein V was first documented in 2002 (Gonzalez, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118463D          

 85 88  0  0  0  0            999 V2000
   -3.3095    4.2721   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    3.4317   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    3.6877   -3.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4522    2.7322   -3.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3524    2.8416   -2.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6710    3.7225   -3.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    5.0422   -3.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    5.5575   -2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    5.7601   -3.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5906    7.2733   -3.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5050    7.6826   -4.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.4503   -2.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9577    0.9026   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.3419   -1.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7179    0.9192   -0.7412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2577    0.6307    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.5809    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    1.1821    2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    2.6182    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.4870   -0.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9969    1.0644    0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -1.0231   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6720   -1.6370    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -1.1444   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791   -2.1025   -1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -0.0683   -2.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    0.8641   -2.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4618    2.2938   -2.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9310    2.6532   -1.4841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -0.9352   -1.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4645   -1.9096   -2.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.7335   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.6649   -0.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1458   -0.8951    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.3123    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -1.4470    1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.5454    3.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6358   -2.5326    3.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4829   -3.9598    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    0.6983   -0.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1918    1.7807   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.7389   -1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6021    5.0991   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    4.1821   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    4.7209   -3.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    3.6175   -4.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    1.7142   -3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    2.9599   -4.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    3.2978   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    5.5326   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    5.3663   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    7.7389   -4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    7.6693   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    7.2818   -4.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    8.7735   -4.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    7.3266   -5.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    0.3711   -4.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    1.6999   -4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.2425   -3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -0.0069   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    1.9987   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.3101    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.1448    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    1.8155    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.9665    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -1.5785   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -1.4158    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -2.7269    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -1.2869    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.6192   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.2957   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.9080   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -2.0430   -3.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -1.6140   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.3701    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.3960   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.5760    3.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.9139    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -2.2329    3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.5101    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -4.2970    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -4.6377    3.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -4.0475    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    0.7324   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.4580   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 40 33  1  0  0  0  0
 38 39  1  0  0  0  0
 33 30  1  0  0  0  0
 35 36  2  0  0  0  0
 30 14  1  0  0  0  0
 24 25  2  0  0  0  0
  4  3  1  0  0  0  0
 15 16  1  0  0  0  0
 27 20  1  0  0  0  0
 16 17  1  0  0  0  0
 12  5  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  6  0  0  0
 42 40  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  1  0  0  0
 40 41  1  0  0  0  0
 30 32  1  1  0  0  0
  3  2  1  0  0  0  0
 12 42  1  0  0  0  0
  2  1  2  3  0  0  0
 20 22  1  0  0  0  0
  2 28  1  0  0  0  0
 28 27  1  0  0  0  0
 22 24  1  0  0  0  0
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 33 34  1  0  0  0  0
  5  6  1  0  0  0  0
 24 26  1  0  0  0  0
  6  7  1  0  0  0  0
 34 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 35 37  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
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 42 41  1  0  0  0  0
 27 26  1  0  0  0  0
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  5 49  1  1  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -3.3095    4.2721   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    3.4317   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    3.6877   -3.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    2.7322   -3.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    2.8416   -2.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6710    3.7225   -3.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    5.0422   -3.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    5.5575   -2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5906    7.2733   -3.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6651    1.9665    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -1.5785   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -1.4158    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -2.7269    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -1.2869    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.6192   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.2957   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.9080   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -2.0430   -3.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -1.6140   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.3701    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.3960   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.5760    3.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.9139    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -2.2329    3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.5101    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -4.2970    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -4.6377    3.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -4.0475    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    0.7324   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.4580   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 40 33  1  0
 38 39  1  0
 33 30  1  0
 35 36  2  0
 30 14  1  0
 24 25  2  0
  4  3  1  0
 15 16  1  0
 27 20  1  0
 16 17  1  0
 12  5  1  0
 17 18  1  0
 14 15  1  0
 17 19  2  0
 15 20  1  0
 30 31  1  0
  4  5  1  0
 12 13  1  6
 42 40  1  0
 22 23  1  0
 20 21  1  1
 40 41  1  0
 30 32  1  1
  3  2  1  0
 12 42  1  0
  2  1  2  3
 20 22  1  0
  2 28  1  0
 28 27  1  0
 22 24  1  0
 28 29  1  0
 33 34  1  0
  5  6  1  0
 24 26  1  0
  6  7  1  0
 34 35  1  0
  7  8  2  0
  7  9  1  0
 35 37  1  0
  9 10  1  0
 12 14  1  0
 10 11  1  0
 42 41  1  0
 27 26  1  0
 27 70  1  6
 22 66  1  6
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
 33 76  1  6
 14 60  1  6
  5 49  1  1
 15 61  1  1
 40 84  1  1
 42 85  1  6
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 21 65  1  0
 32 75  1  0
  1 43  1  0
  1 44  1  0
 28 71  1  6
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
M  END


  Mrv1652306192118463D          

 85 88  0  0  0  0            999 V2000
   -3.3095    4.2721   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    3.4317   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    3.6877   -3.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4522    2.7322   -3.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3524    2.8416   -2.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6710    3.7225   -3.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    5.0422   -3.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    5.5575   -2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    5.7601   -3.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5906    7.2733   -3.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5050    7.6826   -4.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.4503   -2.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9577    0.9026   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.3419   -1.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7179    0.9192   -0.7412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2577    0.6307    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.5809    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    1.1821    2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    2.6182    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.4870   -0.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9969    1.0644    0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -1.0231   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6720   -1.6370    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -1.1444   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791   -2.1025   -1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -0.0683   -2.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    0.8641   -2.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4618    2.2938   -2.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9310    2.6532   -1.4841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -0.9352   -1.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4645   -1.9096   -2.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.7335   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.6649   -0.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1458   -0.8951    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.3123    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -1.4470    1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.5454    3.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6358   -2.5326    3.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4829   -3.9598    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    0.6983   -0.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1918    1.7807   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.7389   -1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6021    5.0991   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    4.1821   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    4.7209   -3.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    3.6175   -4.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    1.7142   -3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    2.9599   -4.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    3.2978   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    5.5326   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    5.3663   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    7.7389   -4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    7.6693   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    7.2818   -4.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    8.7735   -4.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    7.3266   -5.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    0.3711   -4.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    1.6999   -4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.2425   -3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -0.0069   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    1.9987   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.3101    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.1448    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    1.8155    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.9665    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -1.5785   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -1.4158    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -2.7269    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -1.2869    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.6192   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.2957   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.9080   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -2.0430   -3.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -1.6140   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.3701    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.3960   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.5760    3.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.9139    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -2.2329    3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.5101    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -4.2970    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -4.6377    3.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -4.0475    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    0.7324   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.4580   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 40 33  1  0  0  0  0
 38 39  1  0  0  0  0
 33 30  1  0  0  0  0
 35 36  2  0  0  0  0
 30 14  1  0  0  0  0
 24 25  2  0  0  0  0
  4  3  1  0  0  0  0
 15 16  1  0  0  0  0
 27 20  1  0  0  0  0
 16 17  1  0  0  0  0
 12  5  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  6  0  0  0
 42 40  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  1  0  0  0
 40 41  1  0  0  0  0
 30 32  1  1  0  0  0
  3  2  1  0  0  0  0
 12 42  1  0  0  0  0
  2  1  2  3  0  0  0
 20 22  1  0  0  0  0
  2 28  1  0  0  0  0
 28 27  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
 33 34  1  0  0  0  0
  5  6  1  0  0  0  0
 24 26  1  0  0  0  0
  6  7  1  0  0  0  0
 34 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 35 37  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 10 11  1  0  0  0  0
 42 41  1  0  0  0  0
 27 26  1  0  0  0  0
 27 70  1  6  0  0  0
 22 66  1  6  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
 33 76  1  6  0  0  0
 14 60  1  6  0  0  0
  5 49  1  1  0  0  0
 15 61  1  1  0  0  0
 40 84  1  1  0  0  0
 42 85  1  6  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 21 65  1  0  0  0  0
 32 75  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 28 71  1  6  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]3([H])O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H43ClO11/c1-8-10-18(33)39-17-13-12-14(3)20(31)23-30(37,15(4)27(35)42-23)26(38-16(5)32)22-28(17,6)24-21(41-24)25(29(22,7)36)40-19(34)11-9-2/h15,17,20-26,36-37H,3,8-13H2,1-2,4-7H3/t15-,17-,20-,21+,22-,23-,24-,25+,26-,28+,29-,30-/m0/s1

> <INCHI_KEY>
NZDHSMWSMAAZLF-LBCGQTSKSA-N

> <FORMULA>
C30H43ClO11

> <MOLECULAR_WEIGHT>
615.11

> <EXACT_MASS>
614.2493899

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.105549243589714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,7R,8S,12S,13S,14R,16R,17R,18S)-2-(acetyloxy)-12-(butanoyloxy)-8-chloro-3,18-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadecan-17-yl butanoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.9188918023333326

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.638612314988748

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.343955316956588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.407699383655344

> <JCHEM_POLAR_SURFACE_AREA>
158.19

> <JCHEM_REFRACTIVITY>
145.6932

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,7R,8S,12S,13S,14R,16R,17R,18S)-2-(acetyloxy)-12-(butanoyloxy)-8-chloro-3,18-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadecan-17-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -3.3095    4.2721   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    3.4317   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    3.6877   -3.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    2.7322   -3.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    2.8416   -2.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7520   -1.7335   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1458   -0.8951    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.3123    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -1.4470    1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.5454    3.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -2.5326    3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -3.9598    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    0.6983   -0.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1918    1.7807   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6021    5.0991   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    4.1821   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    4.7209   -3.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    3.6175   -4.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    1.7142   -3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    2.9599   -4.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    3.2978   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    5.5326   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    5.3663   -4.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    7.7389   -4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    7.6693   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    7.2818   -4.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    8.7735   -4.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    7.3266   -5.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    0.3711   -4.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    1.6999   -4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.2425   -3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -0.0069   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    1.9987   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.3101    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.1448    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    1.8155    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.9665    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -1.5785   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -1.4158    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -2.7269    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -1.2869    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.6192   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.2957   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.9080   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -2.0430   -3.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -1.6140   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.3701    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.3960   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.5760    3.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.9139    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -2.2329    3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.5101    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -4.2970    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -4.6377    3.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -4.0475    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    0.7324   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.4580   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 40 33  1  0
 38 39  1  0
 33 30  1  0
 35 36  2  0
 30 14  1  0
 24 25  2  0
  4  3  1  0
 15 16  1  0
 27 20  1  0
 16 17  1  0
 12  5  1  0
 17 18  1  0
 14 15  1  0
 17 19  2  0
 15 20  1  0
 30 31  1  0
  4  5  1  0
 12 13  1  6
 42 40  1  0
 22 23  1  0
 20 21  1  1
 40 41  1  0
 30 32  1  1
  3  2  1  0
 12 42  1  0
  2  1  2  3
 20 22  1  0
  2 28  1  0
 28 27  1  0
 22 24  1  0
 28 29  1  0
 33 34  1  0
  5  6  1  0
 24 26  1  0
  6  7  1  0
 34 35  1  0
  7  8  2  0
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 35 37  1  0
  9 10  1  0
 12 14  1  0
 10 11  1  0
 42 41  1  0
 27 26  1  0
 27 70  1  6
 22 66  1  6
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
 33 76  1  6
 14 60  1  6
  5 49  1  1
 15 61  1  1
 40 84  1  1
 42 85  1  6
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 21 65  1  0
 32 75  1  0
  1 43  1  0
  1 44  1  0
 28 71  1  6
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.309   4.272  -1.359  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.447   3.432  -2.403  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.633   3.688  -3.660  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.452   2.732  -3.869  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.352   2.842  -2.793  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.671   3.723  -3.353  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.637   5.042  -3.015  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.180   5.558  -2.270  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.788   5.760  -3.683  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.591   7.273  -3.743  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.505   7.683  -4.729  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.330   1.450  -2.446  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.958   0.903  -3.763  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.661   0.342  -1.793  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.718   0.919  -0.741  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.258   0.631   0.607  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.497   1.581   1.556  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.888   1.182   2.862  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.118   2.618   1.367  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.248   0.487  -0.882  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.997   1.064   0.203  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.526  -1.023  -0.837  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.672  -1.637   0.552  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.823  -1.144  -1.592  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.579  -2.103  -1.574  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.999  -0.068  -2.403  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.912   0.864  -2.226  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.462   2.294  -2.469  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -5.931   2.653  -1.484  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       0.134  -0.935  -1.271  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.465  -1.910  -2.422  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.752  -1.734  -0.464  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.433  -0.665  -0.435  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.146  -0.895   0.970  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.200  -1.312   1.727  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.344  -1.447   1.320  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.746  -1.545   3.150  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.636  -2.533   3.901  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.483  -3.960   3.394  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.025   0.698  -0.580  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.192   1.781  -0.121  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.493   1.739  -1.515  0.00  0.00           C+0
HETATM   43  H   UNK     0      -2.602   5.099  -1.379  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.884   4.182  -0.442  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.265   4.721  -3.675  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.300   3.618  -4.529  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.828   1.714  -3.950  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.022   2.960  -4.853  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.706   3.298  -1.868  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.691   5.533  -3.106  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.917   5.366  -4.698  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.534   7.739  -4.052  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.348   7.669  -2.751  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.471   7.282  -4.441  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.423   8.774  -4.767  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.738   7.327  -5.738  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.221   0.371  -4.373  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.376   1.700  -4.388  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.806   0.243  -3.567  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.276  -0.007  -2.628  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.719   1.999  -0.838  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.196   1.310   2.816  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.144   0.145   3.093  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.290   1.815   3.658  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.665   1.966   0.397  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.809  -1.579  -1.446  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.816  -1.416   1.193  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.757  -2.727   0.475  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.577  -1.287   1.061  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.239   0.619  -3.049  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.882   2.296  -3.482  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.689  -2.908  -2.024  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.396  -2.043  -3.087  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.326  -1.614  -3.017  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.679  -1.370   0.443  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.188  -1.396  -0.754  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.762  -0.576   3.659  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.714  -1.914   3.145  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.688  -2.233   3.830  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.367  -2.510   4.964  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.445  -4.297   3.480  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.108  -4.638   3.983  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.787  -4.048   2.346  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.071   0.732  -0.302  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.206   2.458  -1.901  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    3    1   28                                                  
CONECT    3    4    2   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5   12    4    6   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   50   51                                             
CONECT   10    9   11   52   53                                             
CONECT   11   10   54   55   56                                             
CONECT   12    5   13   42   14                                             
CONECT   13   12   57   58   59                                             
CONECT   14   30   15   12   60                                             
CONECT   15   16   14   20   61                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   62   63   64                                             
CONECT   19   17                                                            
CONECT   20   27   15   21   22                                             
CONECT   21   20   65                                                       
CONECT   22   23   20   24   66                                             
CONECT   23   22   67   68   69                                             
CONECT   24   25   22   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   20   28   26   70                                             
CONECT   28    2   27   29   71                                             
CONECT   29   28                                                            
CONECT   30   33   14   31   32                                             
CONECT   31   30   72   73   74                                             
CONECT   32   30   75                                                       
CONECT   33   40   30   34   76                                             
CONECT   34   33   35                                                       
CONECT   35   36   34   37                                                  
CONECT   36   35                                                            
CONECT   37   38   35   77   78                                             
CONECT   38   37   39   79   80                                             
CONECT   39   38   81   82   83                                             
CONECT   40   33   42   41   84                                             
CONECT   41   40   42                                                       
CONECT   42   40   12   41   85                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   42                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₃ClO₁₁

Average Mass

615.1100 Da

Monoisotopic Mass

614.24939 Da

IUPAC Name

(1R,2S,3R,4R,7R,8S,12S,13S,14R,16R,17R,18S)-2-(acetyloxy)-12-(butanoyloxy)-8-chloro-3,18-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadecan-17-yl butanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]3([H])O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H43ClO11/c1-8-10-18(33)39-17-13-12-14(3)20(31)23-30(37,15(4)27(35)42-23)26(38-16(5)32)22-28(17,6)24-21(41-24)25(29(22,7)36)40-19(34)11-9-2/h15,17,20-26,36-37H,3,8-13H2,1-2,4-7H3/t15-,17-,20-,21+,22-,23-,24-,25+,26-,28+,29-,30-/m0/s1

InChI Key

NZDHSMWSMAAZLF-LBCGQTSKSA-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
Briareum asbestinum	JEOL database	Gonzalez, N., et al, J. Org. Chem. 67, 5117 (2002)

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	3.01	ALOGPS
logP	2.92	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	-3.4	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	10	ChemAxon
Refractivity	145.69 m³·mol⁻¹	ChemAxon
Polarizability	62.11 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Gonzalez, N., et al. (2002). Gonzalez, N., et al, J. Org. Chem. 67, 5117 (2002). J. Org. Chem..

Showing NP-Card for 3,4-dihydro-11-hydroxybrianthein V (NP0024364)

MOL for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

3D MOL for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

3D SDF for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

3D-SDF for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

PDB for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

3D PDB for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

SMILES for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

INCHI for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

Structure for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)

3D Structure for NP0024364 (3,4-dihydro-11-hydroxybrianthein V)