NP-MRD: Showing NP-Card for zamamidine C (NP0037984)

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Record Information

Version

2.0

Created at

2021-06-20 20:47:11 UTC

Updated at

2021-06-30 00:10:31 UTC

NP-MRD ID

NP0037984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

zamamidine C

Provided By

JEOL Database JEOL Logo

Description

Zamamidine C belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. zamamidine C is found in Amphimedon sp. zamamidine C was first documented in 2009 (Yamada, M., et al.). Based on a literature review very few articles have been published on Zamamidine C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122473D          

114124  0  0  0  0            999 V2000
    3.8788   -0.6249    2.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -0.1305    2.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5501    0.6702    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    0.7641    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.6940   -0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0466    3.0428   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.8747    0.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    5.0317    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    6.1508    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    7.1951    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    7.1209   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    5.9943   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    4.9291   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    3.6701   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    3.0040   -2.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0424    1.4804   -2.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2944    1.0329   -1.7725 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.3301    1.2720   -2.8160 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5767    0.3813   -2.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5071   -0.9421   -3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -1.3030   -4.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.4911   -4.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -3.4192   -4.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -3.0796   -3.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.8544   -3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.7706   -2.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -2.8806   -2.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -3.1945   -2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -4.4243   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -5.2990   -3.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -4.9646   -4.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -3.7304   -3.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -0.0098    0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7849    0.9138    1.6223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0294    0.1758    2.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5790   -0.9108    2.9487 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5483   -1.4152    3.9107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8309   -1.6342    5.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2298   -0.3314    5.8228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1184   -0.5911    6.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6663    0.6677    7.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.0522    6.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.3020    5.4774 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3404    0.8783    4.0749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8658   -1.9289    2.1751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5108   -1.3455    1.7416 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2550   -2.3537    0.8338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0667   -3.2789    1.7517 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6207   -4.7016    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.6033    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -5.4091    3.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9057   -5.4944    4.6928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0898   -4.5984    4.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7558   -3.1071    4.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8706   -2.7197    3.0780 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4579   -1.2874    2.9732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9262   -1.3740    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.2522    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.9243   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    3.6689    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    6.2123    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    8.0790    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    7.9453   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    5.9457   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    3.2112   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    3.3840   -3.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.0989   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    0.9874   -3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    1.0913   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    2.3270   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    0.9355   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    0.1897   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.6892   -5.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -4.3552   -5.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.9717   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -2.5158   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -4.7020   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -6.2506   -3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -5.6514   -4.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.3168    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    1.4465    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    1.6852    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.1838    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    0.8898    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594   -0.6956    4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -2.3429    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -2.0455    5.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -2.3888    5.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.2844    5.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    0.2647    6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.9551    7.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -1.3878    6.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    1.3334    7.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.0051    6.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -0.7520    5.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.3525    5.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    1.7278    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    1.2967    4.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -2.8336    2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.2339    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -2.8882    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.8402    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -3.2105    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -5.0368    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -6.5882    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -6.1894    4.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -4.4709    3.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -5.2487    5.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -6.5326    4.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -4.9736    3.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -4.6932    5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -2.7996    5.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -2.5957    4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -1.0904    3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0  0  0  0
 37 38  1  0  0  0  0
 48103  1  6  0  0  0
 35 34  1  0  0  0  0
  4  5  1  0  0  0  0
  5 17  1  0  0  0  0
 38 39  1  0  0  0  0
 36 45  1  0  0  0  0
 39 40  1  0  0  0  0
  5  6  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
  6 14  2  0  0  0  0
 45 46  1  0  0  0  0
 40 41  1  0  0  0  0
 33 34  1  0  0  0  0
 14 13  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 41 42  2  0  0  0  0
 33  4  1  0  0  0  0
  8 13  2  0  0  0  0
 42 43  1  0  0  0  0
 13 12  1  0  0  0  0
 44 43  1  0  0  0  0
 12 11  2  0  0  0  0
 46 56  1  0  0  0  0
 11 10  1  0  0  0  0
 46 47  1  6  0  0  0
 10  9  2  0  0  0  0
  9  8  1  0  0  0  0
 56  2  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  1  0  0  0  0
 33 46  1  0  0  0  0
 20 21  2  0  0  0  0
  2 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 20  1  0  0  0  0
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 36 37  1  0  0  0  0
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 24 32  1  0  0  0  0
 27 26  1  0  0  0  0
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 55 54  1  0  0  0  0
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 27 32  2  0  0  0  0
 53 52  1  0  0  0  0
 32 31  1  0  0  0  0
 52 51  1  0  0  0  0
 31 30  2  0  0  0  0
 51 50  1  0  0  0  0
 30 29  1  0  0  0  0
 50 49  2  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
 49 48  1  0  0  0  0
  2  1  1  1  0  0  0
 56 55  1  0  0  0  0
  5 59  1  6  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 45 99  1  0  0  0  0
 45100  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 33 80  1  6  0  0  0
 56114  1  1  0  0  0
  3 58  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
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 43 96  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
 54112  1  0  0  0  0
 54113  1  0  0  0  0
 53110  1  0  0  0  0
 53111  1  0  0  0  0
 52108  1  0  0  0  0
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 50105  1  0  0  0  0
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  1 57  1  0  0  0  0
M  END

     RDKit          3D

114124  0  0  0  0  0  0  0  0999 V2000
    3.8788   -0.6249    2.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -0.1305    2.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5501    0.6702    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    0.7641    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.6940   -0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0466    3.0428   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.8747    0.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    5.0317    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    6.1508    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    7.1951    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    7.1209   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    5.9943   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    4.9291   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    3.6701   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    3.0040   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    1.4804   -2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.0329   -1.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    1.2720   -2.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    0.3813   -2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.9421   -3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -1.3030   -4.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.4911   -4.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -3.4192   -4.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122473D          

114124  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0037984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])=C([C@@]3([H])N(C([H])([H])C([H])([H])C4=NC([H])=C([H])C5=C4N([H])C4=C5C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])C4=C3N([H])C3=C4C([H])=C([H])C([H])=C3[H])[C@]3([H])C([H])([H])C([H])([H])[N@](C([H])([H])[C@@]33C([H])([H])[C@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N4[C@@]13[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H58N6O/c56-49-24-12-4-1-2-5-13-26-53-28-22-40(48(33-53)31-34-15-7-3-6-14-27-55(34)47(48)49)39(32-49)46-45-38(36-17-9-11-19-42(36)52-45)21-29-54(46)30-23-43-44-37(20-25-50-43)35-16-8-10-18-41(35)51-44/h1,4,7-11,15-20,25,32,34,40,46-47,51-52,56H,2-3,5-6,12-14,21-24,26-31,33H2/b4-1-,15-7-/t34-,40-,46+,47+,48-,49-/m0/s1

> <INCHI_KEY>
WMXXFHJCNJVZDO-DFQDYZRISA-N

> <FORMULA>
C49H58N6O

> <MOLECULAR_WEIGHT>
747.044

> <EXACT_MASS>
746.467210512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
86.88923499941669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5Z,12R,13S,16Z,22R)-25-[(1R)-2-(2-{9H-pyrido[3,4-b]indol-1-yl}ethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-5,16,25-trien-13-ol

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
7.460322411666663

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.990994489354922

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.367621782026998

> <JCHEM_PKA_STRONGEST_BASIC>
11.081846653715816

> <JCHEM_POLAR_SURFACE_AREA>
74.41999999999999

> <JCHEM_REFRACTIVITY>
230.69899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5Z,12R,13S,16Z,22R)-25-[(1R)-2-(2-{9H-pyrido[3,4-b]indol-1-yl}ethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-5,16,25-trien-13-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114124  0  0  0  0  0  0  0  0999 V2000
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    1.2550   -2.3537    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -3.2789    1.7517 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6207   -4.7016    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -5.6033    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -5.4091    3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -5.4944    4.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -4.5984    4.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -3.1071    4.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -2.7197    3.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.2874    2.9732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9262   -1.3740    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7617    1.9243   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    3.6689    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2918   -2.7996    5.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -2.5957    4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -1.0904    3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
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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  O   UNK     0       3.879  -0.625   2.993  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.542  -0.131   2.905  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.550   0.670   1.625  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.547   0.764   0.729  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.688   1.694  -0.480  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.047   3.043  -0.310  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.246   3.875   0.760  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.514   5.032   0.598  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.404   6.151   1.431  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.424   7.195   1.008  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.113   7.121  -0.200  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.995   5.994  -1.022  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.167   4.929  -0.618  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.176   3.670  -1.175  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.247   3.004  -2.429  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.042   1.480  -2.272  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.294   1.033  -1.773  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.330   1.272  -2.816  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.577   0.381  -2.641  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.507  -0.942  -3.360  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.593  -1.303  -4.102  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.609  -2.491  -4.745  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.583  -3.419  -4.716  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.454  -3.080  -3.958  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.446  -1.854  -3.295  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.244  -1.771  -2.632  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.469  -2.881  -2.859  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.816  -3.195  -2.401  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.356  -4.424  -2.787  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.641  -5.299  -3.601  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.641  -4.965  -4.055  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.210  -3.730  -3.679  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.264  -0.010   0.969  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.785   0.914   1.622  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.029   0.176   2.102  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.579  -0.911   2.949  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.548  -1.415   3.911  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.831  -1.634   5.258  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.230  -0.331   5.823  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.118  -0.591   6.843  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.666   0.668   7.121  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.817   1.052   6.537  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.583   0.302   5.477  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.340   0.878   4.075  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.866  -1.929   2.175  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.511  -1.345   1.742  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.255  -2.354   0.834  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.067  -3.279   1.752  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.621  -4.702   1.502  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.053  -5.603   2.321  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.700  -5.409   3.763  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.906  -5.494   4.693  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.090  -4.598   4.322  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.756  -3.107   4.168  0.00  0.00           C+0
HETATM   55  N   UNK     0       1.871  -2.720   3.078  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.458  -1.287   2.973  0.00  0.00           C+0
HETATM   57  H   UNK     0       3.926  -1.374   2.375  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.458   1.252   1.466  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.762   1.924  -0.547  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.825   3.669   1.562  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.940   6.212   2.373  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.530   8.079   1.633  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.751   7.945  -0.509  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.538   5.946  -1.961  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.301   3.211  -2.642  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.346   3.384  -3.268  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.806   1.099  -1.583  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.261   0.987  -3.228  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.914   1.091  -3.816  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.634   2.327  -2.802  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.437   0.936  -3.038  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.802   0.190  -1.586  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.515  -2.689  -5.313  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.654  -4.355  -5.255  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.974  -0.972  -2.070  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.373  -2.516  -1.764  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.350  -4.702  -2.444  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.080  -6.251  -3.889  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.188  -5.651  -4.694  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.149  -0.317   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.342   1.446   2.473  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.103   1.685   0.912  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.632  -0.184   1.260  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.645   0.890   2.662  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.359  -0.696   4.078  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.018  -2.343   3.564  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.542  -2.046   5.984  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.045  -2.389   5.130  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.821   0.284   5.014  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.028   0.265   6.282  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.552  -0.955   7.782  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.544  -1.388   6.492  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.225   1.333   7.862  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.250   2.005   6.838  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.327  -0.752   5.523  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.653   0.353   5.715  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.028   1.728   3.954  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.328   1.297   4.013  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.730  -2.834   2.772  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.457  -2.234   1.301  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.547  -2.888   0.192  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.959  -1.840   0.169  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.125  -3.211   1.468  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.812  -5.037   0.480  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.829  -6.588   1.914  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.018  -6.189   4.048  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.161  -4.471   3.916  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.576  -5.249   5.710  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.260  -6.533   4.730  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.593  -4.974   3.423  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.834  -4.693   5.123  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.292  -2.800   5.111  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.717  -2.596   4.107  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.846  -1.090   3.858  0.00  0.00           H+0
CONECT    1    2   57                                                       
CONECT    2   56    3   44    1                                             
CONECT    3    2    4   58                                                  
CONECT    4    5   33    3                                                  
CONECT    5    4   17    6   59                                             
CONECT    6    5   14    7                                                  
CONECT    7    8    6   60                                                  
CONECT    8    7   13    9                                                  
CONECT    9   10    8   61                                                  
CONECT   10   11    9   62                                                  
CONECT   11   12   10   63                                                  
CONECT   12   13   11   64                                                  
CONECT   13   14    8   12                                                  
CONECT   14   15    6   13                                                  
CONECT   15   16   14   65   66                                             
CONECT   16   17   15   67   68                                             
CONECT   17    5   16   18                                                  
CONECT   18   17   19   69   70                                             
CONECT   19   18   20   71   72                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   73                                                  
CONECT   23   22   24   74                                                  
CONECT   24   23   25   32                                                  
CONECT   25   20   24   26                                                  
CONECT   26   27   25   75                                                  
CONECT   27   26   32   28                                                  
CONECT   28   29   27   76                                                  
CONECT   29   30   28   77                                                  
CONECT   30   31   29   78                                                  
CONECT   31   32   30   79                                                  
CONECT   32   24   27   31                                                  
CONECT   33   34    4   46   80                                             
CONECT   34   35   33   81   82                                             
CONECT   35   34   36   83   84                                             
CONECT   36   45   37   35                                                  
CONECT   37   38   36   85   86                                             
CONECT   38   37   39   87   88                                             
CONECT   39   38   40   89   90                                             
CONECT   40   39   41   91   92                                             
CONECT   41   40   42   93                                                  
CONECT   42   41   43   94                                                  
CONECT   43   42   44   95   96                                             
CONECT   44   43    2   97   98                                             
CONECT   45   36   46   99  100                                             
CONECT   46   45   56   47   33                                             
CONECT   47   48   46  101  102                                             
CONECT   48   47  103   55   49                                             
CONECT   49   50   48  104                                                  
CONECT   50   51   49  105                                                  
CONECT   51   52   50  106  107                                             
CONECT   52   53   51  108  109                                             
CONECT   53   54   52  110  111                                             
CONECT   54   55   53  112  113                                             
CONECT   55   48   54   56                                                  
CONECT   56   46    2   55  114                                             
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    5                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   54                                                            
CONECT  114   56                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  248    0
END

RDKit          3D

114124  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₅₈N₆O

Average Mass

747.0440 Da

Monoisotopic Mass

746.46721 Da

IUPAC Name

(1S,2R,4R,5Z,12R,13S,16Z,22R)-25-[(1R)-2-(2-{9H-pyrido[3,4-b]indol-1-yl}ethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-5,16,25-trien-13-ol

Traditional Name

(1S,2R,4R,5Z,12R,13S,16Z,22R)-25-[(1R)-2-(2-{9H-pyrido[3,4-b]indol-1-yl}ethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-5,16,25-trien-13-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])=C([C@@]3([H])N(C([H])([H])C([H])([H])C4=NC([H])=C([H])C5=C4N([H])C4=C5C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])C4=C3N([H])C3=C4C([H])=C([H])C([H])=C3[H])[C@]3([H])C([H])([H])C([H])([H])[N@](C([H])([H])[C@@]33C([H])([H])[C@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N4[C@@]13[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C49H58N6O/c56-49-24-12-4-1-2-5-13-26-53-28-22-40(48(33-53)31-34-15-7-3-6-14-27-55(34)47(48)49)39(32-49)46-45-38(36-17-9-11-19-42(36)52-45)21-29-54(46)30-23-43-44-37(20-25-50-43)35-16-8-10-18-41(35)51-44/h1,4,7-11,15-20,25,32,34,40,46-47,51-52,56H,2-3,5-6,12-14,21-24,26-31,33H2/b4-1-,15-7-/t34-,40-,46+,47+,48-,49-/m0/s1

InChI Key

WMXXFHJCNJVZDO-DFQDYZRISA-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
Amphimedon sp.	JEOL database	Yamada, M., et al, Tetrahedron 65, 2313 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Azaspirodecane
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Pyridine
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.79	ALOGPS
logP	7.46	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	11.08	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	74.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	230.7 m³·mol⁻¹	ChemAxon
Polarizability	86.89 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42596920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamada, M., et al. (2009). Yamada, M., et al, Tetrahedron 65, 2313 (2009). Tetrahedron.

Showing NP-Card for zamamidine C (NP0037984)

MOL for NP0037984 (zamamidine C)

3D MOL for NP0037984 (zamamidine C)

3D SDF for NP0037984 (zamamidine C)

3D-SDF for NP0037984 (zamamidine C)

PDB for NP0037984 (zamamidine C)

3D PDB for NP0037984 (zamamidine C)

SMILES for NP0037984 (zamamidine C)

INCHI for NP0037984 (zamamidine C)

Structure for NP0037984 (zamamidine C)

3D Structure for NP0037984 (zamamidine C)