NP-MRD: Showing NP-Card for cinnafragrin B (NP0032359)

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Record Information

Version

2.0

Created at

2021-06-19 23:10:38 UTC

Updated at

2021-06-30 00:01:29 UTC

NP-MRD ID

NP0032359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cinnafragrin B

Provided By

JEOL Database JEOL Logo

Description

cinnafragrin B is found in Cinnamosma fragrans. cinnafragrin B was first documented in 2006 (Harinantenaina, L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101103D          

 95100  0  0  0  0            999 V2000
    3.6562   -3.4501   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.7398   -1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -3.5823   -1.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2952   -4.0308   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2416    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0286   -2.4043    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.2013    0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3711   -0.0465    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.0037    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    2.2351    2.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5433    2.1477    3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    2.5965    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.3933    3.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    3.0839    1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.3517    3.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0563    3.6262    4.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0497    4.8989    3.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.8469    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.5897    4.8037 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6950    2.2739    5.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933    1.1192    4.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3468    0.9553    3.7652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3024    0.3686    4.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.0530    2.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6644    0.3739    1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.4672    3.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.9639    2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -1.0149   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.2988   -0.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.7862   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -2.6258   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -1.9223   -3.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9537   -2.9223   -3.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -3.1178   -4.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -4.1912   -4.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.5240   -5.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -1.2700   -1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8099   -0.6039   -1.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0102   -1.5036   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    0.5843   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.0162   -0.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7797   -1.0246    0.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3380   -1.5126    0.8607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9383   -2.1779   -0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5806   -3.5912   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -4.2627   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -3.8447   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.7546   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -4.4548   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -3.9336    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.2897    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.0265    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    3.1158    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    1.3265    4.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    2.7785    3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    2.9390    4.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.5391    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7952    3.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    4.8386    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    5.0558    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    4.7300    5.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    4.0456    4.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    3.0188    5.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    4.4125    5.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    3.7565    4.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    2.1058    6.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    2.3253    6.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    1.2925    3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.1944    5.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.0245    4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.4974    5.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    1.0733    5.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -0.2474    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.0066    3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -3.0324   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -1.1286   -3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -5.1267   -4.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.8871   -4.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -4.3488   -6.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.3966   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -2.4209   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -1.7689   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -0.9755   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.1369   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.2443   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    1.2948   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.8402   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    0.3812   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -0.5410    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -1.8627    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -2.2036    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -0.6470    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -4.1991   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -3.5576   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -4.1575    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
 30  3  1  0  0  0  0
 34 36  2  0  0  0  0
 20 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 29 44  1  0  0  0  0
 37 32  1  0  0  0  0
 20 21  1  0  0  0  0
 19 16  1  0  0  0  0
 16 15  1  0  0  0  0
 22 21  1  0  0  0  0
 22 15  1  0  0  0  0
 37 44  1  0  0  0  0
 37 38  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7 28  1  0  0  0  0
 22 24  1  0  0  0  0
 15 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  2  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  6  0  0  0
 43 42  1  0  0  0  0
 16 17  1  6  0  0  0
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 16 18  1  0  0  0  0
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 10 11  1  0  0  0  0
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 24 26  1  0  0  0  0
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  3  2  1  0  0  0  0
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  7  8  1  0  0  0  0
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 31 30  2  0  0  0  0
  2  1  1  0  0  0  0
 29 28  1  1  0  0  0
 31 75  1  0  0  0  0
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 41 87  1  0  0  0  0
 41 88  1  0  0  0  0
  3 49  1  6  0  0  0
  5 50  1  1  0  0  0
  7 51  1  6  0  0  0
 39 81  1  0  0  0  0
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M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
    3.6562   -3.4501   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.7398   -1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -3.5823   -1.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2952   -4.0308   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2416    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0286   -2.4043    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.2013    0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3711   -0.0465    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.0037    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    2.2351    2.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5433    2.1477    3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    2.5965    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.3933    3.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    3.0839    1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.3517    3.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0563    3.6262    4.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0497    4.8989    3.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.8469    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.5897    4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    2.2739    5.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.1192    4.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.9553    3.7652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3024    0.3686    4.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.0530    2.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6644    0.3739    1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.4672    3.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.9639    2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -1.0149   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.2988   -0.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.7862   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -2.6258   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -1.9223   -3.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1776   -4.1912   -4.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.5240   -5.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -1.2700   -1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0102   -1.5036   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    0.5843   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.0162   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.0246    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -1.5126    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.1779   -0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5806   -3.5912   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -4.2627   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -3.8447   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.7546   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -4.4548   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -3.9336    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.2897    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.0265    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101103D          

 95100  0  0  0  0            999 V2000
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 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])=O)C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1([H])O[C@]2([H])O[C@]([H])(OC([H])([H])[H])C3=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]23O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O10/c1-19(37)41-23-16-21(34(39,18-36)32(7)14-10-12-30(3,4)25(23)32)28-44-29-35(45-28)22(27(40-9)43-29)17-24(42-20(2)38)26-31(5,6)13-11-15-33(26,35)8/h16-18,23-29,39H,10-15H2,1-9H3/t23-,24-,25+,26+,27+,28+,29+,32+,33+,34-,35+/m1/s1

> <INCHI_KEY>
YTRTYDPOBBBIPO-IUQCWRIYSA-N

> <FORMULA>
C35H50O10

> <MOLECULAR_WEIGHT>
630.775

> <EXACT_MASS>
630.34039781

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.61661333934497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,8R,11S,13S,15R)-15-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-methoxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0^{1,13}.0^{2,7}]hexadec-9-en-8-yl acetate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.552762044333331

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109435868059434

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8634011003552744

> <JCHEM_POLAR_SURFACE_AREA>
126.82

> <JCHEM_REFRACTIVITY>
162.14470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,8R,11S,13S,15R)-15-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-11-methoxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0^{1,13}.0^{2,7}]hexadec-9-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
    3.6562   -3.4501   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.7398   -1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -3.5823   -1.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2952   -4.0308   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2416    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0286   -2.4043    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.2013    0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3711   -0.0465    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.0037    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    2.2351    2.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5433    2.1477    3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    2.5965    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.3933    3.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    3.0839    1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.3517    3.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0563    3.6262    4.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0497    4.8989    3.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.8469    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.5897    4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    2.2739    5.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.1192    4.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.9553    3.7652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3024    0.3686    4.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.0530    2.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6644    0.3739    1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.4672    3.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.9639    2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -1.0149   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.2988   -0.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.7862   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -2.6258   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -1.9223   -3.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9537   -2.9223   -3.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -3.1178   -4.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -4.1912   -4.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.5240   -5.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -1.2700   -1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8099   -0.6039   -1.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0102   -1.5036   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    0.5843   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.0162   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.0246    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -1.5126    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.1779   -0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5806   -3.5912   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -4.2627   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -3.8447   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.7546   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -4.4548   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -3.9336    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.2897    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.0265    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    3.1158    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    1.3265    4.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    2.7785    3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    2.9390    4.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.5391    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7952    3.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    4.8386    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    5.0558    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    4.7300    5.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    4.0456    4.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    3.0188    5.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    4.4125    5.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    3.7565    4.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    2.1058    6.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    2.3253    6.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    1.2925    3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.1944    5.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.0245    4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.4974    5.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    1.0733    5.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -0.2474    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.0066    3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -3.0324   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -1.1286   -3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -5.1267   -4.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.8871   -4.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -4.3488   -6.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.3966   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -2.4209   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -1.7689   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -0.9755   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.1369   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.2443   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    1.2948   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.8402   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    0.3812   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -0.5410    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -1.8627    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -2.2036    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -0.6470    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -4.1991   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -3.5576   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -4.1575    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 31 32  1  0
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  3  4  1  0
  4  5  1  0
 29 44  1  0
 37 32  1  0
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 16 15  1  0
 22 21  1  0
 22 15  1  0
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  6  7  1  0
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 22 24  1  0
 15 10  1  0
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  8 24  1  0
 24 25  1  6
 43 42  1  0
 16 17  1  6
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 42 41  1  0
 10 11  1  0
 32 33  1  0
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 12 13  1  0
 38 40  1  0
 12 14  2  0
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 22 23  1  1
 44 45  1  6
 24 26  1  0
 26 74  1  0
  3  2  1  0
 26 27  2  0
  7  8  1  0
 29  5  1  0
 31 30  2  0
  2  1  1  0
 29 28  1  1
 31 75  1  0
 32 76  1  6
 37 80  1  1
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 43 92  1  0
 42 89  1  0
 42 90  1  0
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  3 49  1  6
  5 50  1  1
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 39 81  1  0
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 39 83  1  0
 40 84  1  0
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 40 86  1  0
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 45 95  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
 21 68  1  0
 21 69  1  0
 15 57  1  6
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  9 52  1  0
 25 73  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
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 18 63  1  0
 13 54  1  0
 13 55  1  0
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 23 70  1  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.656  -3.450  -1.923  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.428  -2.740  -1.991  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.315  -3.582  -1.740  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.295  -4.031  -0.380  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.357  -3.242   0.366  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.029  -2.404   1.302  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.294  -1.201   0.587  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.371  -0.047   1.565  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.522   1.004   1.513  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.570   2.235   2.377  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.543   2.148   3.280  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.741   2.596   2.814  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.796   2.393   3.858  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.948   3.084   1.713  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.911   2.352   3.157  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.056   3.626   4.083  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.050   4.899   3.194  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.950   3.847   5.133  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.427   3.590   4.804  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.695   2.274   5.520  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.693   1.119   4.527  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.347   0.955   3.765  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.302   0.369   4.752  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.537  -0.053   2.545  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.664   0.374   1.755  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.872  -1.467   3.070  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.993  -1.964   2.944  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.253  -1.015  -0.377  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.368  -2.299  -0.581  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.071  -2.786  -1.921  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.648  -2.626  -3.045  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.988  -1.922  -3.084  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.954  -2.922  -3.449  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.153  -3.118  -4.781  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.178  -4.191  -4.988  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.586  -2.524  -5.686  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.379  -1.270  -1.711  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.810  -0.604  -1.634  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.010  -1.504  -1.986  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.865   0.584  -2.631  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.028  -0.016  -0.216  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.780  -1.025   0.897  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.338  -1.513   0.861  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.938  -2.178  -0.481  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.581  -3.591  -0.510  0.00  0.00           C+0
HETATM   46  H   UNK     0       3.674  -4.263  -2.656  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.822  -3.845  -0.916  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.467  -2.755  -2.158  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.335  -4.455  -2.403  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.279  -3.934   0.920  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.248  -1.290   0.058  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.262   1.026   0.758  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.472   3.116   1.731  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.908   1.327   4.067  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.751   2.779   3.488  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.530   2.939   4.767  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.663   2.539   2.372  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.269   5.795   3.786  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.805   4.839   2.402  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.076   5.056   2.718  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.174   4.730   5.745  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.021   4.046   4.673  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.839   3.019   5.830  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.503   4.412   5.526  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.231   3.757   4.073  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.966   2.106   6.318  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.678   2.325   6.004  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.514   1.293   3.820  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.946   0.194   5.060  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.394   0.025   4.250  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.708  -0.497   5.288  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.004   1.073   5.524  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.395  -0.247   1.959  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.064  -2.007   3.592  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.282  -3.032  -3.985  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.946  -1.129  -3.840  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.829  -5.127  -4.544  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.130  -3.887  -4.547  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.325  -4.349  -6.060  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.709  -0.397  -1.640  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.053  -2.421  -1.403  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.029  -1.769  -3.046  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.954  -0.976  -1.798  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.807   1.137  -2.533  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.793   0.244  -3.669  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.050   1.295  -2.453  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.356   0.840  -0.066  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.046   0.381  -0.119  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.966  -0.541   1.864  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.480  -1.863   0.831  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.168  -2.204   1.696  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.704  -0.647   1.062  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.245  -4.199  -1.354  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.668  -3.558  -0.545  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.337  -4.157   0.395  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3   30    4    2   49                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   29   50                                             
CONECT    6    5    7                                                       
CONECT    7    6   28    8   51                                             
CONECT    8    9   24    7                                                  
CONECT    9   10    8   52                                                  
CONECT   10   15    9   11   53                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   54   55   56                                             
CONECT   14   12                                                            
CONECT   15   16   22   10   57                                             
CONECT   16   19   15   17   18                                             
CONECT   17   16   58   59   60                                             
CONECT   18   16   61   62   63                                             
CONECT   19   20   16   64   65                                             
CONECT   20   19   21   66   67                                             
CONECT   21   20   22   68   69                                             
CONECT   22   21   15   24   23                                             
CONECT   23   22   70   71   72                                             
CONECT   24   22    8   25   26                                             
CONECT   25   24   73                                                       
CONECT   26   24   74   27                                                  
CONECT   27   26                                                            
CONECT   28    7   29                                                       
CONECT   29   44   30    5   28                                             
CONECT   30    3   29   31                                                  
CONECT   31   32   30   75                                                  
CONECT   32   31   37   33   76                                             
CONECT   33   34   32                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   77   78   79                                             
CONECT   36   34                                                            
CONECT   37   32   44   38   80                                             
CONECT   38   37   39   41   40                                             
CONECT   39   38   81   82   83                                             
CONECT   40   38   84   85   86                                             
CONECT   41   42   38   87   88                                             
CONECT   42   43   41   89   90                                             
CONECT   43   44   42   91   92                                             
CONECT   44   29   37   43   45                                             
CONECT   45   44   93   94   95                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   37                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  200    0
END

RDKit          3D

95100  0  0  0  0  0  0  0  0999 V2000
    3.6562   -3.4501   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.7398   -1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -3.5823   -1.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2952   -4.0308   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2416    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0286   -2.4043    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.2013    0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3711   -0.0465    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.0037    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    2.2351    2.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5433    2.1477    3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    2.5965    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.3933    3.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    3.0839    1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.3517    3.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0563    3.6262    4.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0497    4.8989    3.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.8469    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    3.5897    4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    2.2739    5.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.1192    4.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.9553    3.7652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3024    0.3686    4.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.0530    2.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6644    0.3739    1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.4672    3.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.9639    2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -1.0149   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.2988   -0.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.7862   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -2.6258   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -1.9223   -3.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9537   -2.9223   -3.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -3.1178   -4.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -4.1912   -4.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.5240   -5.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -1.2700   -1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8099   -0.6039   -1.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0102   -1.5036   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    0.5843   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.0162   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.0246    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -1.5126    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.1779   -0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5806   -3.5912   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -4.2627   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -3.8447   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.7546   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -4.4548   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -3.9336    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.2897    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.0265    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    3.1158    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    1.3265    4.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    2.7785    3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    2.9390    4.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.5391    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7952    3.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    4.8386    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    5.0558    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    4.7300    5.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    4.0456    4.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    3.0188    5.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    4.4125    5.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    3.7565    4.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    2.1058    6.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    2.3253    6.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    1.2925    3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.1944    5.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.0245    4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.4974    5.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    1.0733    5.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -0.2474    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.0066    3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -3.0324   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -1.1286   -3.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -5.1267   -4.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.8871   -4.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -4.3488   -6.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.3966   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -2.4209   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -1.7689   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -0.9755   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.1369   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.2443   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    1.2948   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.8402   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    0.3812   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -0.5410    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -1.8627    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -2.2036    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -0.6470    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -4.1991   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -3.5576   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -4.1575    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 31 32  1  0
 34 35  1  0
 30  3  1  0
 34 36  2  0
 20 19  1  0
  3  4  1  0
  4  5  1  0
 29 44  1  0
 37 32  1  0
 20 21  1  0
 19 16  1  0
 16 15  1  0
 22 21  1  0
 22 15  1  0
 37 44  1  0
 37 38  1  0
 44 43  1  0
  5  6  1  0
  6  7  1  0
  7 28  1  0
 22 24  1  0
 15 10  1  0
 10  9  1  0
  9  8  2  0
  8 24  1  0
 24 25  1  6
 43 42  1  0
 16 17  1  6
 38 39  1  6
 16 18  1  0
 42 41  1  0
 10 11  1  0
 32 33  1  0
 11 12  1  0
 41 38  1  0
 12 13  1  0
 38 40  1  0
 12 14  2  0
 29 30  1  0
 22 23  1  1
 44 45  1  6
 24 26  1  0
 26 74  1  0
  3  2  1  0
 26 27  2  0
  7  8  1  0
 29  5  1  0
 31 30  2  0
  2  1  1  0
 29 28  1  1
 31 75  1  0
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  3 49  1  6
  5 50  1  1
  7 51  1  6
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 20 66  1  0
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 19 65  1  0
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  9 52  1  0
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 13 54  1  0
 13 55  1  0
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 23 70  1  0
 23 71  1  0
 23 72  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₁₀

Average Mass

630.7750 Da

Monoisotopic Mass

630.34040 Da

IUPAC Name

(1S,2S,7S,8R,11S,13S,15R)-15-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-methoxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0^{1,13}.0^{2,7}]hexadec-9-en-8-yl acetate

Traditional Name

(1S,2S,7S,8R,11S,13S,15R)-15-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-11-methoxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0^{1,13}.0^{2,7}]hexadec-9-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])=O)C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1([H])O[C@]2([H])O[C@]([H])(OC([H])([H])[H])C3=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]23O1

InChI Identifier

InChI=1S/C35H50O10/c1-19(37)41-23-16-21(34(39,18-36)32(7)14-10-12-30(3,4)25(23)32)28-44-29-35(45-28)22(27(40-9)43-29)17-24(42-20(2)38)26-31(5,6)13-11-15-33(26,35)8/h16-18,23-29,39H,10-15H2,1-9H3/t23-,24-,25+,26+,27+,28+,29+,32+,33+,34-,35+/m1/s1

InChI Key

YTRTYDPOBBBIPO-IUQCWRIYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Cinnamosma fragrans	JEOL database	Harinantenaina, L., et al, J. Nat. Prod. 69, 1193 (2006)

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	3.99	ALOGPS
logP	4.55	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.14 m³·mol⁻¹	ChemAxon
Polarizability	67.62 Å³	ChemAxon
Number of Rings	6	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

Harinantenaina, L., et al. (2006). Harinantenaina, L., et al, J. Nat. Prod. 69, 1193 (2006) . J. Nat. Prod..

Showing NP-Card for cinnafragrin B (NP0032359)

MOL for NP0032359 (cinnafragrin B)

3D MOL for NP0032359 (cinnafragrin B)

3D SDF for NP0032359 (cinnafragrin B)

3D-SDF for NP0032359 (cinnafragrin B)

PDB for NP0032359 (cinnafragrin B)

3D PDB for NP0032359 (cinnafragrin B)

SMILES for NP0032359 (cinnafragrin B)

INCHI for NP0032359 (cinnafragrin B)

Structure for NP0032359 (cinnafragrin B)

3D Structure for NP0032359 (cinnafragrin B)