NP-MRD: Showing NP-Card for Scytoscalarol (NP0008844)

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Record Information

Version

1.0

Created at

2020-12-09 06:20:19 UTC

Updated at

2021-07-15 17:01:34 UTC

NP-MRD ID

NP0008844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scytoscalarol

Provided By

NPAtlas

Description

Scytoscalarol is found in Scytonema. It was first documented in 2009 (PMID: 19888742). Based on a literature review a small amount of articles have been published on Scytoscalarol (PMID: 28419973) (PMID: 23410241).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106303D          

 75 78  0  0  0  0            999 V2000
    5.0947   -1.7335    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.6274    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -2.4813   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5640   -2.4503   -0.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0063   -1.1828   -0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9802   -0.0544   -0.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6534    0.4223   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.0950    0.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0929    1.5250   -0.0604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8435    0.3306    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3469   -0.7846   -0.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3278   -0.5634   -2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7459    1.7759    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.6866    2.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    2.4955   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.4734   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4371   -3.5378   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1354   -2.7530   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4000    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9878   -1.0641   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1195   -1.1706    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2684    1.7485    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    2.1833    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.4716    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.8088    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    3.2914    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    2.0206   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    2.1574   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    0.7564   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.1853    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.0462    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.1671    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    2.5517    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.7483    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262    2.2583   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    3.2516   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25  2  1  0  0  0  0
 11  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 10  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  1  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  1  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  1  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
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 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  1  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    5.0947   -1.7335    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.6274    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -2.4813   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0063   -1.1828   -0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9802   -0.0544   -0.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6534    0.4223   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.0950    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    1.5250   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.3306    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1034   -0.5338    0.2058 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.2897   -0.3079   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -1.4996    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    0.9211    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7068    0.0217   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    1.5397   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.9778    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.7216    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.7427   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5860   -0.0462    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.1671    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    2.5517    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.7483    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262    2.2583   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    3.2516   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  6
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25  2  1  0
 11  5  1  0
 23 15  1  0
 23 10  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  1
 26 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
M  END


  Mrv1652306242106303D          

 75 78  0  0  0  0            999 V2000
    5.0947   -1.7335    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.6274    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -2.4813   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5640   -2.4503   -0.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0063   -1.1828   -0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9802   -0.0544   -0.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6534    0.4223   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.0950    0.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0929    1.5250   -0.0604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8435    0.3306    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3469   -0.7846   -0.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3278   -0.5634   -2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -1.9991   -0.5172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7072   -1.6598   -0.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1034   -0.5338    0.2058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5665   -0.3293    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2897   -0.3079   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -1.4996    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    0.9211    1.0255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7579    1.3040    1.8737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5718    1.6971    1.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7960    2.9913    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    0.7041   -0.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6451    1.3873   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.6160    0.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9232    0.4491    1.4724 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6195    1.1983    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.7759    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.6866    2.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    2.4955   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.4734   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -1.1487    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -3.5378   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -2.2667   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.3417   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -2.7530   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4000    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    0.2599   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    0.0217   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    1.5397   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.9778    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.7216    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.7427   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    2.4335    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.0129    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.4782   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -0.8476   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -1.2024   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -2.3127    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.8510   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -2.5681   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.5379   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.8662    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    0.7244   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3747   -0.5309   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -1.0641   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -2.3613    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -1.7378    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195   -1.1706    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905    0.7415    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684    1.7485    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    2.1833    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.4716    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.8088    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    3.2914    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    2.0206   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    2.1574   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    0.7564   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.1853    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.0462    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.1671    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    2.5517    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.7483    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262    2.2583   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    3.2516   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  3  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25  2  1  0  0  0  0
 11  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 10  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  1  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  1  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
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 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  1  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  1  0  0  0
 22 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  1  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])N=C(N([H])[H])N([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29)/t17-,18-,19+,20-,21+,24+,25-,26-/m1/s1

> <INCHI_KEY>
YFYZOMDKMZGTIY-XBPNYNHFSA-N

> <FORMULA>
C26H45N3O

> <MOLECULAR_WEIGHT>
415.666

> <EXACT_MASS>
415.356263081

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.2849357074185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-{[(1R,4aR,4bR,6aR,10S,10aR,10bR,12aR)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-octadecahydrochrysen-1-yl]methyl}guanidine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.295238973666668

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.776947783502749

> <JCHEM_POLAR_SURFACE_AREA>
84.63

> <JCHEM_REFRACTIVITY>
123.86719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-{[(1R,4aR,4bR,6aR,10S,10aR,10bR,12aR)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-dodecahydro-1H-chrysen-1-yl]methyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    5.0947   -1.7335    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.6274    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -2.4813   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -2.4503   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -1.1828   -0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9802   -0.0544   -0.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6534    0.4223   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.0950    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    1.5250   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.3306    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3469   -0.7846   -0.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3278   -0.5634   -2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -1.9991   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -1.6598   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.5338    0.2058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5665   -0.3293    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2897   -0.3079   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -1.4996    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    0.9211    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    1.3040    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    1.6971    1.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7960    2.9913    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    0.7041   -0.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6451    1.3873   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.6160    0.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9232    0.4491    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    1.1983    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.7759    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.6866    2.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    2.4955   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.4734   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -1.1487    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3192   -2.2667   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.3417   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -2.7530   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4000    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    0.2599   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    0.0217   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    1.5397   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.9778    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.7216    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.7427   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    2.4335    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.0129    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.4782   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -0.8476   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -1.2024   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -2.3127    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.8510   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -2.5681   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.5379   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.8662    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    0.7244   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3747   -0.5309   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -1.0641   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -2.3613    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -1.7378    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195   -1.1706    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905    0.7415    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684    1.7485    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    2.1833    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.4716    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.8088    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    3.2914    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    2.0206   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    2.1574   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    0.7564   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.1853    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.0462    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.1671    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    2.5517    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.7483    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262    2.2583   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    3.2516   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  6
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25  2  1  0
 11  5  1  0
 23 15  1  0
 23 10  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  1
 26 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.095  -1.734   0.246  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.786  -1.627   0.077  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.060  -2.481  -0.880  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.564  -2.450  -0.712  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.006  -1.183  -0.189  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.980  -0.054  -0.056  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.653   0.422  -1.267  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.365   1.095   0.683  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.093   1.525  -0.060  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.844   0.331   0.051  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.347  -0.785  -0.788  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.328  -0.563  -2.243  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.248  -1.999  -0.517  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.707  -1.660  -0.709  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.103  -0.534   0.206  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.566  -0.329   0.269  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.290  -0.308  -1.038  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.154  -1.500   1.073  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.925   0.921   1.026  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.758   1.304   1.874  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.572   1.697   1.058  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.796   2.991   0.536  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.286   0.704  -0.079  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.645   1.387  -1.351  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.064  -0.616   0.884  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.923   0.449   1.472  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.620   1.198   0.475  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.746   1.776   0.735  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.332   1.687   2.022  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.359   2.495  -0.320  0.00  0.00           N+0
HETATM   31  H   UNK     0       5.620  -2.473  -0.345  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.690  -1.149   0.922  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.437  -3.538  -0.735  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.319  -2.267  -1.950  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.308  -3.342  -0.061  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.135  -2.753  -1.707  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.715  -1.400   0.893  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.186   0.260  -2.229  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.707   0.022  -1.371  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.822   1.540  -1.194  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.998   1.978   0.737  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.093   0.722   1.704  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.398   1.743  -1.082  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.335   2.434   0.376  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.734  -0.013   1.127  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.172   0.478  -2.578  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.335  -0.848  -2.673  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.380  -1.202  -2.784  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.125  -2.313   0.545  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.966  -2.851  -1.153  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.265  -2.568  -0.332  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.008  -1.538  -1.745  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.775  -0.866   1.239  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.341   0.724  -1.495  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.375  -0.531  -0.802  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.988  -1.064  -1.760  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.252  -2.361   0.412  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.410  -1.738   1.851  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.120  -1.171   1.510  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.790   0.742   1.719  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.268   1.749   0.360  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.054   2.183   2.480  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.551   0.472   2.569  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.713   1.809   1.744  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.713   3.291   0.660  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.765   2.021  -1.669  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.448   2.157  -1.148  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.033   0.756  -2.145  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.531  -1.185   1.690  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.586  -0.046   2.219  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.311   1.167   2.070  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.458   2.552   2.582  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.618   0.748   2.365  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.326   2.258  -0.613  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.817   3.252  -0.778  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    4    6   11   37                                             
CONECT    6    5    7    8   25                                             
CONECT    7    6   38   39   40                                             
CONECT    8    6    9   41   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   11   23   45                                             
CONECT   11   10   12   13    5                                             
CONECT   12   11   46   47   48                                             
CONECT   13   11   14   49   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   14   16   23   53                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   57   58   59                                             
CONECT   19   16   20   60   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   20   22   23   64                                             
CONECT   22   21   65                                                       
CONECT   23   21   24   15   10                                             
CONECT   24   23   66   67   68                                             
CONECT   25    6   26    2   69                                             
CONECT   26   25   27   70   71                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   72   73                                                  
CONECT   30   28   74   75                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    5.0947   -1.7335    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.6274    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -2.4813   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -2.4503   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -1.1828   -0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9802   -0.0544   -0.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6534    0.4223   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.0950    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    1.5250   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.3306    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3469   -0.7846   -0.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3278   -0.5634   -2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -1.9991   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -1.6598   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.5338    0.2058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5665   -0.3293    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2897   -0.3079   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -1.4996    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    0.9211    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    1.3040    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    1.6971    1.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7960    2.9913    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    0.7041   -0.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6451    1.3873   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.6160    0.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9232    0.4491    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    1.1983    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.7759    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.6866    2.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    2.4955   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.4734   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -1.1487    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -3.5378   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -2.2667   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.3417   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -2.7530   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4000    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    0.2599   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    0.0217   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    1.5397   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.9778    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.7216    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.7427   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    2.4335    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.0129    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.4782   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -0.8476   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -1.2024   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -2.3127    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -2.8510   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -2.5681   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.5379   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.8662    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    0.7244   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3747   -0.5309   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -1.0641   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -2.3613    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -1.7378    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1195   -1.1706    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905    0.7415    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684    1.7485    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    2.1833    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.4716    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.8088    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    3.2914    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    2.0206   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    2.1574   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    0.7564   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.1853    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.0462    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.1671    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    2.5517    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.7483    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262    2.2583   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    3.2516   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  6
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25  2  1  0
 11  5  1  0
 23 15  1  0
 23 10  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
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 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
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 26 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₄₅N₃O

Average Mass

415.6660 Da

Monoisotopic Mass

415.35626 Da

IUPAC Name

N''-{[(1R,4aR,4bR,6aR,10S,10aR,10bR,12aR)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-octadecahydrochrysen-1-yl]methyl}guanidine

Traditional Name

N''-{[(1R,4aR,4bR,6aR,10S,10aR,10bR,12aR)-10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-dodecahydro-1H-chrysen-1-yl]methyl}guanidine

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@H](O)[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]3CCC(=C)[C@@H](CN=C(N)N)[C@]3(C)CC[C@@H]21

InChI Identifier

InChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29)/t17-,18-,19+,20-,21+,24+,25-,26-/m1/s1

InChI Key

YFYZOMDKMZGTIY-XBPNYNHFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scytonema	NPAtlas	19888742

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.47	ALOGPS
logP	4.3	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	11.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	123.87 m³·mol⁻¹	ChemAxon
Polarizability	50.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012011

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mo S, Krunic A, Pegan SD, Franzblau SG, Orjala J: An antimicrobial guanidine-bearing sesterterpene from the cultured cyanobacterium Scytonema sp. J Nat Prod. 2009 Nov;72(11):2043-5. doi: 10.1021/np900288x. [PubMed:19888742 ]
Swain SS, Paidesetty SK, Padhy RN: Antibacterial, antifungal and antimycobacterial compounds from cyanobacteria. Biomed Pharmacother. 2017 Jun;90:760-776. doi: 10.1016/j.biopha.2017.04.030. Epub 2017 Apr 15. [PubMed:28419973 ]
Espinoza-Moraga M, Njuguna NM, Mugumbate G, Caballero J, Chibale K: In silico comparison of antimycobacterial natural products with known antituberculosis drugs. J Chem Inf Model. 2013 Mar 25;53(3):649-60. doi: 10.1021/ci300467b. Epub 2013 Feb 22. [PubMed:23410241 ]

Showing NP-Card for Scytoscalarol (NP0008844)

MOL for NP0008844 (Scytoscalarol)

3D MOL for NP0008844 (Scytoscalarol)

3D SDF for NP0008844 (Scytoscalarol)

3D-SDF for NP0008844 (Scytoscalarol)

PDB for NP0008844 (Scytoscalarol)

3D PDB for NP0008844 (Scytoscalarol)

SMILES for NP0008844 (Scytoscalarol)

INCHI for NP0008844 (Scytoscalarol)

Structure for NP0008844 (Scytoscalarol)

3D Structure for NP0008844 (Scytoscalarol)