NP-MRD: Showing NP-Card for stebisimine (NP0042792)

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Record Information

Version

1.0

Created at

2021-06-21 00:22:13 UTC

Updated at

2021-06-30 00:18:05 UTC

NP-MRD ID

NP0042792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stebisimine

Provided By

JEOL Database JEOL Logo

Description

Stebisimine belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. stebisimine is found in Anisocycla grandidieri, Anisocycla grandidieri H.Bn., Stephania japonica and Stephania japonica Miers . It was first documented in 2013 (PMID: 23754698). Based on a literature review very few articles have been published on Stebisimine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102223D          

 78 84  0  0  0  0            999 V2000
   -6.5592   -4.1060    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -3.2718    3.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -2.1410    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.7918    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.6251    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    0.2325    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.0995    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.2980    2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.6636    3.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.6514    3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.9169    4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.7911    3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.3957    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.2090    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.3390    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.2359    2.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7890    0.0468    2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.0016    3.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.1791    3.7881 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9865    1.7290    2.5372 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9165    2.0631    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    3.1757    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    3.5283   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    4.6690   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    5.7723   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.7420   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    3.1470   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    3.1929   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.5954    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.2462    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.8762    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.6205   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.0349   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.7500   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.0550   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.3826   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.1087   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -0.5108   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.2483   -2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.2625   -3.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0084    0.8659   -3.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6493    1.1521   -2.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    1.1272   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.4628    0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5089   -4.5393    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -4.9305    3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4988   -3.5643    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -2.4154    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511   -0.3907   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.5543    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.4160    4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.1990    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -2.7190    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -2.9484    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.0819    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.3270    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793    0.8869    4.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.9353    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.6193    2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    0.9895    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    3.7967    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    5.9390    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    5.6324   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    6.6669   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.4676   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    2.9520   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    4.2043   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    1.5839    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.9448   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.1980   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.6560   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -1.4786   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.3804   -4.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -1.2092   -3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.5832   -4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.7843   -4.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    1.9804   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    2.1839    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0  0  0  0
 35 36  1  0  0  0  0
 22 21  2  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 34  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 16 13  1  0  0  0  0
 21 30  1  0  0  0  0
 13 12  2  0  0  0  0
 35 40  1  0  0  0  0
 34 43  1  0  0  0  0
 43 42  2  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 18 19  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9  8  1  0  0  0  0
 30 29  2  0  0  0  0
  8  3  2  0  0  0  0
 11 10  2  0  0  0  0
  3  4  1  0  0  0  0
 17 30  1  0  0  0  0
  4  5  2  0  0  0  0
 10 15  1  0  0  0  0
  5  6  1  0  0  0  0
 29 26  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6 44  1  0  0  0  0
 15 14  2  0  0  0  0
 43 44  1  0  0  0  0
 14 13  1  0  0  0  0
  3  2  1  0  0  0  0
 21 20  1  0  0  0  0
  2  1  1  0  0  0  0
 29 31  1  0  0  0  0
 37 38  1  0  0  0  0
 26 23  2  0  0  0  0
 38 39  1  0  0  0  0
 31 32  1  0  0  0  0
 23 24  1  0  0  0  0
 20 19  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  2  0  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
 27 28  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 22 61  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 12 52  1  0  0  0  0
 11 51  1  0  0  0  0
 15 54  1  0  0  0  0
 14 53  1  0  0  0  0
 33 68  1  0  0  0  0
 36 69  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  7 50  1  0  0  0  0
 44 77  1  0  0  0  0
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  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
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 39 70  1  0  0  0  0
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 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
   -6.5592   -4.1060    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -3.2718    3.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -2.1410    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.7918    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.6251    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    0.2325    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.0995    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.2980    2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.6636    3.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.6514    3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.9169    4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.7911    3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.3957    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.2090    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.3390    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.2359    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.0468    2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.0016    3.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.1791    3.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    1.7290    2.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.0631    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    3.1757    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    3.5283   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    4.6690   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    5.7723   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.7420   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    3.1470   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    3.1929   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.5954    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.2462    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.8762    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.6205   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.0349   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.7500   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.0550   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.3826   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.1087   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -0.5108   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.2483   -2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.2625   -3.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.8659   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    1.1521   -2.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    1.1272   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.4628    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089   -4.5393    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6807    1.9353    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.6193    2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    0.9895    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    3.7967    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    5.9390    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    5.6324   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    6.6669   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.4676   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    2.9520   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    4.2043   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    1.5839    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.9448   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.1980   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.6560   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -1.4786   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.3804   -4.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -1.2092   -3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.5832   -4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.7843   -4.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    1.9804   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    2.1839    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 35 36  1  0
 22 21  2  0
 36 37  2  0
 37 32  1  0
 35 34  2  0
 17 16  1  0
 18 17  2  0
 16 13  1  0
 21 30  1  0
 13 12  2  0
 35 40  1  0
 34 43  1  0
 43 42  2  0
 42 41  1  0
 41 40  1  0
 18 19  1  0
 10  9  1  0
 12 11  1  0
  9  8  1  0
 30 29  2  0
  8  3  2  0
 11 10  2  0
  3  4  1  0
 17 30  1  0
  4  5  2  0
 10 15  1  0
  5  6  1  0
 29 26  1  0
  6  7  2  0
  7  8  1  0
  6 44  1  0
 15 14  2  0
 43 44  1  0
 14 13  1  0
  3  2  1  0
 21 20  1  0
  2  1  1  0
 29 31  1  0
 37 38  1  0
 26 23  2  0
 38 39  1  0
 31 32  1  0
 23 24  1  0
 20 19  1  0
 26 27  1  0
 32 33  2  0
 24 25  1  0
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 27 28  1  0
 20 59  1  0
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 16 55  1  0
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 12 52  1  0
 11 51  1  0
 15 54  1  0
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 33 68  1  0
 36 69  1  0
 41 75  1  0
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 40 73  1  0
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  4 48  1  0
  5 49  1  0
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 44 77  1  0
 44 78  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
M  END


  Mrv1652306212102223D          

 78 84  0  0  0  0            999 V2000
   -6.5592   -4.1060    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -3.2718    3.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -2.1410    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.7918    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.6251    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    0.2325    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.0995    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.2980    2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.6636    3.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.6514    3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.9169    4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.7911    3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.3957    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.2090    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.3390    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.2359    2.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7890    0.0468    2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.0016    3.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.1791    3.7881 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9865    1.7290    2.5372 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9165    2.0631    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    3.1757    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    3.5283   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    4.6690   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    5.7723   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.7420   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    3.1470   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    3.1929   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.5954    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.2462    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.8762    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.6205   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.0349   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.7500   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.0550   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.3826   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.1087   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -0.5108   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.2483   -2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.2625   -3.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0084    0.8659   -3.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6493    1.1521   -2.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    1.1272   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    1.4628    0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5089   -4.5393    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -4.9305    3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4988   -3.5643    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -2.4154    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511   -0.3907   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.5543    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.4160    4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.1990    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -2.7190    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -2.9484    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.0819    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.3270    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793    0.8869    4.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.9353    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.6193    2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    0.9895    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    3.7967    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    5.9390    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    5.6324   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    6.6669   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.4676   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    2.9520   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    4.2043   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    1.5839    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.9448   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.1980   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.6560   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -1.4786   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.3804   -4.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -1.2092   -3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.5832   -4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.7843   -4.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    1.9804   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    2.1839    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0  0  0  0
 35 36  1  0  0  0  0
 22 21  2  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 34  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 16 13  1  0  0  0  0
 21 30  1  0  0  0  0
 13 12  2  0  0  0  0
 35 40  1  0  0  0  0
 34 43  1  0  0  0  0
 43 42  2  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 18 19  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9  8  1  0  0  0  0
 30 29  2  0  0  0  0
  8  3  2  0  0  0  0
 11 10  2  0  0  0  0
  3  4  1  0  0  0  0
 17 30  1  0  0  0  0
  4  5  2  0  0  0  0
 10 15  1  0  0  0  0
  5  6  1  0  0  0  0
 29 26  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6 44  1  0  0  0  0
 15 14  2  0  0  0  0
 43 44  1  0  0  0  0
 14 13  1  0  0  0  0
  3  2  1  0  0  0  0
 21 20  1  0  0  0  0
  2  1  1  0  0  0  0
 29 31  1  0  0  0  0
 37 38  1  0  0  0  0
 26 23  2  0  0  0  0
 38 39  1  0  0  0  0
 31 32  1  0  0  0  0
 23 24  1  0  0  0  0
 20 19  1  0  0  0  0
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 32 33  2  0  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
 27 28  1  0  0  0  0
 20 59  1  0  0  0  0
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 19 58  1  0  0  0  0
 22 61  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 12 52  1  0  0  0  0
 11 51  1  0  0  0  0
 15 54  1  0  0  0  0
 14 53  1  0  0  0  0
 33 68  1  0  0  0  0
 36 69  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  7 50  1  0  0  0  0
 44 77  1  0  0  0  0
 44 78  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C([H])C(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])C3=NC([H])([H])C([H])([H])C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC5=C([H])C6=C(C([H])=C5OC([H])([H])[H])C([H])([H])C([H])([H])N=C6C2([H])[H])=C34)=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H34N2O6/c1-39-29-10-7-22-16-27-26-20-32(30(40-2)18-23(26)11-13-37-27)44-36-34-24(19-33(41-3)35(36)42-4)12-14-38-28(34)15-21-5-8-25(9-6-21)43-31(29)17-22/h5-10,17-20H,11-16H2,1-4H3

> <INCHI_KEY>
PPHBQUYBKOCYSQ-UHFFFAOYSA-N

> <FORMULA>
C36H34N2O6

> <MOLECULAR_WEIGHT>
590.676

> <EXACT_MASS>
590.241686823

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.73065256840982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-1(30),3(36),4,6,9,11,14,18,20,22(33),24(32),25,27(31),34-tetradecaene

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.706316150666666

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.768391803679904

> <JCHEM_POLAR_SURFACE_AREA>
80.10000000000001

> <JCHEM_REFRACTIVITY>
169.11059999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-1(30),3(36),4,6,9,11,14,18,20,22(33),24(32),25,27(31),34-tetradecaene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
   -6.5592   -4.1060    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -3.2718    3.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -2.1410    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.7918    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.6251    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    0.2325    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.0995    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.2980    2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.6636    3.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.6514    3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.9169    4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.7911    3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.3957    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.2090    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.3390    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.2359    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.0468    2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.0016    3.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.1791    3.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    1.7290    2.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.0631    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    3.1757    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    3.5283   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    4.6690   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    5.7723   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.7420   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    3.1470   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    3.1929   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.5954    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.2462    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.8762    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5427   -0.5108   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0084    0.8659   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5680    1.4628    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089   -4.5393    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4988   -3.5643    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -2.4154    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511   -0.3907   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.5543    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.4160    4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -0.1990    4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -2.7190    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -2.9484    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.0819    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.3270    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6807    1.9353    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.6193    2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    0.9895    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    3.7967    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    5.9390    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    5.6324   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    6.6669   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.4676   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    2.9520   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    4.2043   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    1.5839    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.9448   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.1980   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.6560   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -1.4786   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.3804   -4.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -1.2092   -3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.5832   -4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.7843   -4.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    1.9804   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    2.1839    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
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 28 67  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.559  -4.106   2.831  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.438  -3.272   3.084  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.312  -2.141   2.322  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.145  -1.792   1.255  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.907  -0.625   0.515  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.852   0.233   0.847  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.038  -0.100   1.933  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.237  -1.298   2.634  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.365  -1.664   3.646  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.031  -1.651   3.292  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.149  -0.917   4.081  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.189  -0.791   3.694  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.647  -1.396   2.515  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.236  -2.209   1.784  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.568  -2.339   2.170  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.059  -1.236   2.002  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.789   0.047   2.380  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.503   0.002   3.464  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.311   1.179   3.788  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.987   1.729   2.537  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.917   2.063   1.534  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.048   3.176   0.701  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.002   3.528  -0.146  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.163   4.669  -0.891  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.526   5.772  -0.243  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.841   2.742  -0.223  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.778   3.147  -0.995  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.105   3.193  -2.385  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.715   1.595   0.592  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.768   1.246   1.463  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.546   0.876   0.703  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.224   0.621  -0.410  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.560   1.035  -0.316  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.452   0.750  -1.346  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.998   0.055  -2.475  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.665  -0.383  -2.553  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.235  -0.109  -1.518  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.543  -0.511  -1.494  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.027  -1.248  -2.607  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.988  -0.263  -3.561  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.008   0.866  -3.661  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.649   1.152  -2.372  0.00  0.00           N+0
HETATM   43  C   UNK     0      -3.902   1.127  -1.313  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.568   1.463   0.019  0.00  0.00           C+0
HETATM   45  H   UNK     0      -6.509  -4.539   1.827  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.532  -4.931   3.550  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.499  -3.564   2.983  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.981  -2.415   0.956  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.551  -0.391  -0.331  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.222   0.554   2.226  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.506  -0.416   4.976  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.861  -0.199   4.311  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.105  -2.719   0.886  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.245  -2.948   1.578  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.647  -2.082   2.383  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.080  -1.327   0.911  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.079   0.887   4.512  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.681   1.935   4.273  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.568   2.619   2.801  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.668   0.990   2.101  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.940   3.797   0.741  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.943   5.939   0.757  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.441   5.632  -0.184  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.718   6.667  -0.843  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.878   2.468  -2.666  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.198   2.952  -2.948  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.409   4.204  -2.669  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.859   1.584   0.569  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.361  -0.945  -3.430  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.493  -2.198  -2.714  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.973  -0.656  -3.527  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.081  -1.479  -2.422  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.483  -0.380  -4.526  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.485  -1.209  -3.318  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.785   0.583  -4.380  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.542   1.784  -4.039  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.516   1.980  -0.180  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.961   2.184   0.575  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8   50                                                  
CONECT    8    9    3    7                                                  
CONECT    9   10    8                                                       
CONECT   10    9   11   15                                                  
CONECT   11   12   10   51                                                  
CONECT   12   13   11   52                                                  
CONECT   13   16   12   14                                                  
CONECT   14   15   13   53                                                  
CONECT   15   10   14   54                                                  
CONECT   16   17   13   55   56                                             
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   57   58                                             
CONECT   20   21   19   59   60                                             
CONECT   21   22   30   20                                                  
CONECT   22   23   21   61                                                  
CONECT   23   22   26   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   62   63   64                                             
CONECT   26   29   23   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   65   66   67                                             
CONECT   29   30   26   31                                                  
CONECT   30   21   29   17                                                  
CONECT   31   29   32                                                       
CONECT   32   37   31   33                                                  
CONECT   33   32   34   68                                                  
CONECT   34   35   43   33                                                  
CONECT   35   36   34   40                                                  
CONECT   36   35   37   69                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   70   71   72                                             
CONECT   40   35   41   73   74                                             
CONECT   41   42   40   75   76                                             
CONECT   42   43   41                                                       
CONECT   43   34   42   44                                                  
CONECT   44    6   43   77   78                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   33                                                            
CONECT   69   36                                                            
CONECT   70   39                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   44                                                            
CONECT   78   44                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END

RDKit          3D

78 84  0  0  0  0  0  0  0  0999 V2000
   -6.5592   -4.1060    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375   -3.2718    3.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -2.1410    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.7918    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.6251    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    0.2325    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.0995    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.2980    2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.6636    3.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.6514    3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.9169    4.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.7911    3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.3957    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.2090    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.3390    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.2359    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.0468    2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.0016    3.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.1791    3.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    1.7290    2.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.0631    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    3.1757    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    3.5283   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    4.6690   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    5.7723   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.7420   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    3.1470   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    3.1929   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.5954    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9883   -0.2625   -3.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.8659   -3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9016    1.1272   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1979    2.9520   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8595    1.5839    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.9448   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -2.1980   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.6560   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5160    1.9804   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    2.1839    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄N₂O₆

Average Mass

590.6760 Da

Monoisotopic Mass

590.24169 Da

IUPAC Name

6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-1(30),3(36),4,6,9,11,14,18,20,22(33),24(32),25,27(31),34-tetradecaene

Traditional Name

6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-1(30),3(36),4,6,9,11,14,18,20,22(33),24(32),25,27(31),34-tetradecaene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C([H])C(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])C3=NC([H])([H])C([H])([H])C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC5=C([H])C6=C(C([H])=C5OC([H])([H])[H])C([H])([H])C([H])([H])N=C6C2([H])[H])=C34)=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C36H34N2O6/c1-39-29-10-7-22-16-27-26-20-32(30(40-2)18-23(26)11-13-37-27)44-36-34-24(19-33(41-3)35(36)42-4)12-14-38-28(34)15-21-5-8-25(9-6-21)43-31(29)17-22/h5-10,17-20H,11-16H2,1-4H3

InChI Key

PPHBQUYBKOCYSQ-UHFFFAOYSA-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
Anisocycla grandidieri	JEOL database	Liu, Y., et al., Magn. Reson. Chem. 51, 574 (2013)
Anisocycla grandidieri H.Bn.	Plant	KNApSAcK
Stephania japonica	LOTUS Database	35616633
Stephania japonica Miers	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Diaryl ether
Dihydroisoquinoline
Anisole
Alkyl aryl ether
Benzenoid
Ketimine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Imine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	6.02	ALOGPS
logP	5.71	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	5.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.1 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.11 m³·mol⁻¹	ChemAxon
Polarizability	63.73 Å³	ChemAxon
Number of Rings	7	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

2341053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu Y, Harinantenaina L, Brodie PJ, Slebodnick C, Callmander MW, Rakotondrajaona R, Rakotobe E, Rasamison VE, TenDyke K, Shen Y, Kingston DG: Structure elucidation of antiproliferative bisbenzylisoquinoline alkaloids from Anisocycla grandidieri from the Madagascar dry forest. Magn Reson Chem. 2013 Sep;51(9):574-9. doi: 10.1002/mrc.3976. Epub 2013 Jun 10. [PubMed:23754698 ]
Liu, Y., et al. (2013). Liu, Y., et al., Magn. Reson. Chem. 51, 574 (2013). Mag. Reson. Chem..

Showing NP-Card for stebisimine (NP0042792)

MOL for NP0042792 (stebisimine)

3D MOL for NP0042792 (stebisimine)

3D SDF for NP0042792 (stebisimine)

3D-SDF for NP0042792 (stebisimine)

PDB for NP0042792 (stebisimine)

3D PDB for NP0042792 (stebisimine)

SMILES for NP0042792 (stebisimine)

INCHI for NP0042792 (stebisimine)

Structure for NP0042792 (stebisimine)

3D Structure for NP0042792 (stebisimine)