NP-MRD: Showing NP-Card for Igniaren C (NP0008551)

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Record Information

Version

2.0

Created at

2020-12-09 06:06:46 UTC

Updated at

2021-07-15 17:00:44 UTC

NP-MRD ID

NP0008551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Igniaren C

Provided By

NPAtlas

Description

Igniaren C belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Igniaren C is found in Phellinus igniarius. Based on a literature review very few articles have been published on Igniaren C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012119563D          

 82 85  0  0  0  0            999 V2000
    6.5567    0.8478   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    0.0254   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.3220   -0.7378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0773    0.1393    0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2591    1.5359    0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1460    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4855    0.4457    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.2709   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7602   -0.4025   -1.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3132   -0.9285   -1.6355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4590    0.1725   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642    1.4254   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -0.1498   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    0.6609    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.7629    0.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2235    0.1894    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1496   -1.0714    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0623   -2.0554    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0110    1.5174   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.8154    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680   -2.8010   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379   -1.8436   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2563   -2.4933   -0.3886 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
  4  6  1  0  0  0  0
  6  7  1  0  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 17  8  1  0  0  0  0
 27 19  1  0  0  0  0
 17 11  1  0  0  0  0
 29 13  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  1  0  0  0
  5 38  1  0  0  0  0
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  7 40  1  0  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    6.5567    0.8478   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    0.0254   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0773    0.1393    0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6664   -0.1460    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4855    0.4457    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.2709   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3132   -0.9285   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5845   -1.9776   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569    0.0437   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -2.3880   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -2.2226    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.9267   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -2.1452   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699   -0.1767    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    1.1091    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953   -0.4816    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950   -0.3064   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   -2.4443    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -2.3532   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -2.4933   -0.3886 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
  4  6  1  0
  6  7  1  0
  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 17  8  1  0
 27 19  1  0
 17 11  1  0
 29 13  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  1
 24 66  1  0
 25 67  1  1
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  6
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

  Mrv1652307012119563D          

 82 85  0  0  0  0            999 V2000
    6.5567    0.8478   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    0.0254   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.3220   -0.7378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0773    0.1393    0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2591    1.5359    0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1460    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4855    0.4457    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.2709   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7602   -0.4025   -1.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3132   -0.9285   -1.6355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4590    0.1725   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642    1.4254   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -0.1498   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    0.6609    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.7629    0.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3017    1.3594    1.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2235    0.1894    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1496   -1.0714    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.4700    0.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9639   -0.0710    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    1.7917    0.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1250    1.6791    0.5382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7568    0.5770   -0.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6415    0.7810   -1.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861   -0.7060    0.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6550   -1.9161   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.4743   -0.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8012   -1.7281   -0.6632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5356   -1.2868   -1.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0243   -0.5427    0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4240    0.0099   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -2.0554    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    1.1514   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566    1.2550   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    0.0714   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.4516   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -0.2864    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    1.6929    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.2639    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -0.1357    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    1.5170    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.2518    2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    1.3872   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.2835   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.3380   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -1.9090   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.9352   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.2617   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    2.2347   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.7506   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.6517    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    2.1215    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    1.2471    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.2413    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -1.5098    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -1.8574    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.8565    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -1.1827    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.4446    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.0761    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    2.4106    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    2.2967   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    1.5967    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724    2.6436    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179    0.5014    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    1.5174   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.8154    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680   -2.8010   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379   -1.8436   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -1.9776   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569    0.0437   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -2.3880   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -2.2226    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.9267   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -2.1452   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699   -0.1767    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    1.1091    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953   -0.4816    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950   -0.3064   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   -2.4443    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -2.3532   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -2.4933   -0.3886 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
  4  6  1  0  0  0  0
  6  7  1  0  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 17  8  1  0  0  0  0
 27 19  1  0  0  0  0
 17 11  1  0  0  0  0
 29 13  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  1  0  0  0
  5 38  1  0  0  0  0
  6 39  1  1  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  6  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  1  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  6  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  1  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008551

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h18,20-23,26-27,31-32H,3,9-17H2,1-2,4-8H3/t20-,21-,22-,23+,26+,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
SJGDDDWMCGNKNE-DNAHYVPOSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.49062182779708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
6.364859640666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.718990973040906

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607023405

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5690788164576538

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
135.2152

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    6.5567    0.8478   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    0.0254   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.3220   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773    0.1393    0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2591    1.5359    0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1460    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4855    0.4457    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.2709   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7602   -0.4025   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.9285   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    0.1725   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2642    1.4254   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -0.1498   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    0.6609    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.7629    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    1.3594    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.1894    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1496   -1.0714    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.4700    0.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9639   -0.0710    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    1.7917    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.6791    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    0.5770   -0.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6415    0.7810   -1.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861   -0.7060    0.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6550   -1.9161   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.4743   -0.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8012   -1.7281   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -1.2868   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243   -0.5427    0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4240    0.0099   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -2.0554    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    1.1514   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566    1.2550   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    0.0714   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.4516   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -0.2864    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    1.6929    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.2639    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -0.1357    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    1.5170    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.2518    2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    1.3872   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.2835   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.3380   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -1.9090   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.9352   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.2617   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    2.2347   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.7506   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.6517    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    2.1215    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    1.2471    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.2413    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -1.5098    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -1.8574    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.8565    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -1.1827    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.4446    2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.0761    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    2.4106    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    2.2967   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    1.5967    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724    2.6436    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179    0.5014    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    1.5174   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -0.8154    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680   -2.8010   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379   -1.8436   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -1.9776   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569    0.0437   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -2.3880   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -2.2226    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.9267   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -2.1452   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699   -0.1767    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    1.1091    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953   -0.4816    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950   -0.3064   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   -2.4443    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -2.3532   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -2.4933   -0.3886 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
  4  6  1  0
  6  7  1  0
  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 17  8  1  0
 27 19  1  0
 17 11  1  0
 29 13  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  1
 24 66  1  0
 25 67  1  1
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  6
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.557   0.848  -1.649  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.102   0.025  -0.728  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.618  -0.322  -0.738  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.077   0.139   0.551  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.259   1.536   0.715  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.666  -0.146   0.924  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.486   0.446   2.324  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.663   0.271  -0.030  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.760  -0.403  -1.357  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.313  -0.929  -1.636  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.459   0.173  -0.988  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.264   1.425  -1.764  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.881  -0.150  -0.725  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.498   0.661   0.150  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.703   1.763   0.758  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.302   1.359   1.121  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.224   0.189   0.381  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.150  -1.071   1.081  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.928   0.470   0.503  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.964  -0.071   1.924  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.654   1.792   0.407  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.125   1.679   0.538  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.757   0.577  -0.250  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.641   0.781  -1.641  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.986  -0.706   0.049  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.655  -1.916  -0.535  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.599  -0.474  -0.455  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.801  -1.728  -0.663  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.536  -1.287  -1.395  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.024  -0.543   0.272  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.424   0.010  -0.009  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.062  -2.055   0.229  0.00  0.00           C+0
HETATM   33  H   UNK     0       7.585   1.151  -1.723  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.857   1.255  -2.391  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.213   0.071  -1.656  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.552  -1.452  -0.788  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.775  -0.286   1.353  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.244   1.693   1.689  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.624  -1.264   1.113  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.711  -0.136   2.868  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.321   1.517   2.328  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.431   0.252   2.873  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.815   1.387  -0.254  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.009   0.284  -2.199  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.345  -1.338  -1.378  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.184  -1.909  -1.175  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.195  -0.935  -2.723  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.301   1.262  -2.729  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.254   2.235  -1.251  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.286   1.751  -2.123  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.712   2.652   0.060  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.265   2.122   1.649  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.272   1.247   2.225  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.356   2.241   0.880  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.059  -1.510   0.620  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.627  -1.857   1.040  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.458  -0.857   2.147  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.123  -1.183   1.916  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.729   0.445   2.537  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.995   0.076   2.451  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.276   2.411   1.270  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.320   2.297  -0.503  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.468   1.597   1.583  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.572   2.644   0.157  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.818   0.501   0.062  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.011   1.517  -1.847  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.992  -0.815   1.152  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.268  -2.801  -0.007  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.738  -1.844  -0.282  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.585  -1.978  -1.630  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.657   0.044  -1.440  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.354  -2.388  -1.335  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.492  -2.223   0.276  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.881  -0.927  -2.397  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.861  -2.145  -1.565  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.770  -0.177   1.297  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.445   1.109   0.114  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.095  -0.482   0.731  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.795  -0.306  -1.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.080  -2.444   1.269  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.022  -2.353  -0.241  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.256  -2.493  -0.389  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5    6   37                                             
CONECT    5    4   38                                                       
CONECT    6    4    7    8   39                                             
CONECT    7    6   40   41   42                                             
CONECT    8    6    9   17   43                                             
CONECT    9    8   10   44   45                                             
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   13   17                                             
CONECT   12   11   48   49   50                                             
CONECT   13   11   14   29                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   51   52                                             
CONECT   16   15   17   53   54                                             
CONECT   17   16   18    8   11                                             
CONECT   18   17   55   56   57                                             
CONECT   19   14   20   21   27                                             
CONECT   20   19   58   59   60                                             
CONECT   21   19   22   61   62                                             
CONECT   22   21   23   63   64                                             
CONECT   23   22   24   25   65                                             
CONECT   24   23   66                                                       
CONECT   25   23   26   27   67                                             
CONECT   26   25   68   69   70                                             
CONECT   27   25   28   19   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   28   13   74   75                                             
CONECT   30    2   31   32   76                                             
CONECT   31   30   77   78   79                                             
CONECT   32   30   80   81   82                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
    6.5567    0.8478   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    0.0254   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₂

Average Mass

442.7280 Da

Monoisotopic Mass

442.38108 Da

IUPAC Name

(2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)C1CC3

InChI Identifier

InChI=1S/C30H50O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h18,20-23,26-27,31-32H,3,9-17H2,1-2,4-8H3/t20-,21-,22?,23+,26+,27+,28-,29+,30-/m0/s1

InChI Key

SJGDDDWMCGNKNE-DNAHYVPOSA-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
Phellinus igniarius	NPAtlas	19557671

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Dihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
14-alpha-methylsteroid
3-alpha-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.88	ALOGPS
logP	6.36	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.22 m³·mol⁻¹	ChemAxon
Polarizability	55.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001045

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Igniaren C (NP0008551)

MOL for NP0008551 (Igniaren C)

3D MOL for NP0008551 (Igniaren C)

3D SDF for NP0008551 (Igniaren C)

3D-SDF for NP0008551 (Igniaren C)

PDB for NP0008551 (Igniaren C)

3D PDB for NP0008551 (Igniaren C)

SMILES for NP0008551 (Igniaren C)

INCHI for NP0008551 (Igniaren C)

Structure for NP0008551 (Igniaren C)

3D Structure for NP0008551 (Igniaren C)