NP-MRD: Showing NP-Card for 7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol (NP0234748)

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Record Information

Version

2.0

Created at

2022-09-06 16:58:46 UTC

Updated at

2022-09-06 16:58:46 UTC

NP-MRD ID

NP0234748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol

Description

5-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-14-[7-hydroxy-5-(propan-2-yl)octan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-ene-8,10,12,13-tetrol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol is found in Henricia sanguinolenta. 5-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-14-[7-hydroxy-5-(propan-2-yl)octan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-ene-8,10,12,13-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521472D          

 46 50  0  0  0  0            999 V2000
   -5.6707    2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257    3.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326    3.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2847    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297    2.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6437    2.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    4.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286    4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    5.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    2.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    2.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  2  0  0  0  0
 12 46  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -8.6770   -1.9892   -2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0955   -0.8642   -2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181   -0.9589   -0.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6458    0.1670   -0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4662    0.0252   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.1160   -0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4000    0.9821   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.8818   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.9474   -0.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8259    3.1453   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.0582    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.7901    1.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6769    2.9735    1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5011    0.2799    2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.1900   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7457   -0.0427   -1.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0956    1.0370   -2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.7241   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -0.0719   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950   -0.8979    0.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3203   -0.2594    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -0.0758    2.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4322   -1.4321    2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8279    0.5002    3.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -1.2333   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721   -0.0235   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1630   -2.0746   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.5925   -0.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4423    1.8720   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.4898   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -0.8805   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7341   -0.3329    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2344   -0.3387    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7181   -1.4153   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2360    1.4132   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4528    1.5452    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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 40 39  1  0
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 32 19  1  0
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 20 21  1  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
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 24 29  1  0
 29 30  1  0
 29 31  1  0
 19 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 14  1  0
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 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  4 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  3  1  0
  7  6  1  0
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 12 36  1  0
 14 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  6
  4 51  1  1
  6 52  1  1
 40101  1  0
 40102  1  0
 39 99  1  0
 39100  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 36 95  1  1
 35 93  1  0
 35 94  1  0
 34 91  1  0
 34 92  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 19 64  1  1
 20 65  1  6
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 25 75  1  0
 26 76  1  6
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 17 62  1  6
 18 63  1  0
 15 60  1  1
 16 61  1  0
 14 59  1  1
 13 58  1  0
 11 56  1  0
 11 57  1  0
  9 54  1  6
 10 55  1  0
  7 53  1  0
 42103  1  0
 42104  1  0
 43105  1  1
 44106  1  0
 45107  1  1
 46108  1  0
M  END


  Mrv1533004191521472D          

 46 50  0  0  0  0            999 V2000
   -5.6707    2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257    3.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326    3.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2847    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297    2.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0916    2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6437    2.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    4.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286    4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    5.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    2.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    2.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  2  0  0  0  0
 12 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC2CCC3(C)C4CCC5(C)C(C(C)CCC(CC(C)O)C(C)C)C(O)C(O)C5C4(O)CC(O)C3=C2)OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O10/c1-18(2)21(14-20(4)37)9-8-19(3)27-29(41)30(42)32-35(27,6)13-11-26-34(5)12-10-22(15-23(34)24(38)16-36(26,32)43)46-33-31(44-7)28(40)25(39)17-45-33/h15,18-22,24-33,37-43H,8-14,16-17H2,1-7H3

> <INCHI_KEY>
ZPVNGJGUGQFSPC-UHFFFAOYSA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.882

> <EXACT_MASS>
654.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.21834084234425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-[7-hydroxy-5-(propan-2-yl)octan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.6778899449999987

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.458510777868508

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.733854894778442

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5393961596694812

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
173.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(7-hydroxy-5-isopropyloctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -10.585   4.579   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.061   6.044   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.568   6.364   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.598   5.219   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.122   3.755   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -15.104   5.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -16.135   4.395   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -15.580   7.004   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -14.550   8.149   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -13.043   7.828   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.013   8.973   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.507   8.653   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.476   9.797   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.970   9.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.494   8.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.464   9.157   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.988   7.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.957   8.837   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.451   8.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.975   7.052   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.830   8.082   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.568   6.425   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.234   7.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.234   8.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.099   6.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.433   7.195   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.767   6.425   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.100   7.195   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.434   6.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.768   7.195   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.434   4.885   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.767   4.885   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.100   4.115   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.433   4.115   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.729   4.894   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.585   3.863   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.235   4.574   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.862   3.167   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.005   5.907   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.512   6.228   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.036   4.763   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.542   5.083   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.049   5.403   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.079   4.259   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.524   6.868   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.031   7.188   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   45                                             
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   39                                             
CONECT   21   20                                                            
CONECT   22   20   23   35                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   20   40                                                  
CONECT   40   39   17   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   15   46                                                  
CONECT   46   45   12                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₁₀

Average Mass

654.8820 Da

Monoisotopic Mass

654.43430 Da

IUPAC Name

5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-[7-hydroxy-5-(propan-2-yl)octan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol

Traditional Name

5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(7-hydroxy-5-isopropyloctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol

CAS Registry Number

Not Available

SMILES

COC1C(OC2CCC3(C)C4CCC5(C)C(C(C)CCC(CC(C)O)C(C)C)C(O)C(O)C5C4(O)CC(O)C3=C2)OCC(O)C1O

InChI Identifier

InChI=1S/C36H62O10/c1-18(2)21(14-20(4)37)9-8-19(3)27-29(41)30(42)32-35(27,6)13-11-26-34(5)12-10-22(15-23(34)24(38)16-36(26,32)43)46-33-31(44-7)28(40)25(39)17-45-33/h15,18-22,24-33,37-43H,8-14,16-17H2,1-7H3

InChI Key

ZPVNGJGUGQFSPC-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Henricia sanguinolenta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Steroidal glycoside
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Delta-4-steroid
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Monosaccharide
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.66	ALOGPS
logP	1.68	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.02 m³·mol⁻¹	ChemAxon
Polarizability	75.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73807944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol (NP0234748)

MOL for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D MOL for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D SDF for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D-SDF for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

PDB for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D PDB for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

SMILES for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

INCHI for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

Structure for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D Structure for NP0234748 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(7-hydroxy-5-isopropyloctan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)