NP-MRD: Showing NP-Card for 2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0303504)

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Record Information

Version

2.0

Created at

2022-09-10 17:53:48 UTC

Updated at

2022-09-10 17:53:48 UTC

NP-MRD ID

NP0303504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[3,7-Dihydroxy-6-(13-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl)-3-(propan-2-yl)heptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Decaneuropsis cumingiana. 2-{[3,7-Dihydroxy-6-(13-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl)-3-(propan-2-yl)heptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503362D          

 56 61  0  0  0  0            999 V2000
    0.9595   -4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -4.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -4.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -2.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -3.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -4.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -5.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -5.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -3.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -2.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -2.5766    0.0000 O   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
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

124129  0  0  0  0  0  0  0  0999 V2000
   -5.4300   -1.6850    1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   -1.5350    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033   -2.9072   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614   -0.5355   -0.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9334   -0.7937   -1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.5564   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -0.5527   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -1.6785    0.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9527   -2.9832   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -3.9522    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -1.4258    1.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0831   -0.2785    2.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9113   -0.6241    3.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.7700    2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.3538    0.7420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0299    0.7556    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.8189   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    2.2999   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    1.0893   -0.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0064    1.3790   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    0.0671   -0.8385 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1078    0.1720   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -0.2495   -1.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7937   -1.1680   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7695   -0.8731   -0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5386   -1.4493    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3979   -0.9684    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0726    0.5956   -0.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2461    1.2538    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    1.2150   -2.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7860    0.8063   -2.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4238    0.9571   -2.5490 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6395    2.0790   -2.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6168   -0.3283    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    0.5666    1.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5150    1.7668    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.0048    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.1114    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.6272    1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.1594    0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9080   -1.7427   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207    0.8679   -0.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1762    1.5514    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953    0.7074    0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    1.3277   -0.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6539    0.3699   -1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9318    0.3570   -0.9923 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6538   -0.8785   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9415   -0.8324   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6760    1.5572   -1.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.3456   -1.7961    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9059   -1.2050    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -2.8461   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -3.3300    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -3.6237    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -1.1907   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -1.4780   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.2601   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    0.3803    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.5017   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -1.9056    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -3.2962   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -2.8820   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -4.6640    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -2.3353    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    0.1364    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.5863    3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    0.8728    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    1.7778    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.7170   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    2.3796   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    3.1229    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    2.6894   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    0.3328   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976    1.9411   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    2.0013    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -0.3121   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818   -0.6330   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153   -1.3782   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720   -1.2470    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4761   -2.5470    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -1.5578    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0303504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)(CCC(CO)C1C(O)CC2C3=CCC4CC(CCC4(C)C3=CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O15/c1-19(2)41(52,20(3)53-37-35(50)33(48)31(46)28(17-43)55-37)13-8-21(16-42)30-27(45)15-26-24-7-6-22-14-23(9-11-39(22,4)25(24)10-12-40(26,30)5)54-38-36(51)34(49)32(47)29(18-44)56-38/h7,10,19-23,26-38,42-52H,6,8-9,11-18H2,1-5H3

> <INCHI_KEY>
RKNPGXWOXOEOTP-UHFFFAOYSA-N

> <FORMULA>
C41H68O15

> <MOLECULAR_WEIGHT>
800.98

> <EXACT_MASS>
800.45582149

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.59900701142215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({14-[1,5-dihydroxy-6-methyl-5-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)heptan-2-yl]-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-1.1603744963333342

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41512660599339

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.902634374804785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553421551

> <JCHEM_POLAR_SURFACE_AREA>
259.44999999999993

> <JCHEM_REFRACTIVITY>
201.93050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.791  -9.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.575  -8.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.851  -8.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.997  -5.132   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.685  -7.663   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.210  -7.452   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.155  -8.668   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.681  -8.457   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.626  -9.673   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.046 -11.099   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.261  -7.031   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.787  -6.820   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.316  -5.815   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.896  -4.388   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.791  -6.025   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.845  -4.810   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   43                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   29                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   16   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   11   15   30                                             
CONECT   30   29                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43    4   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₈O₁₅

Average Mass

800.9800 Da

Monoisotopic Mass

800.45582 Da

IUPAC Name

2-({14-[1,5-dihydroxy-6-methyl-5-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)heptan-2-yl]-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[14-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)C(O)(CCC(CO)C1C(O)CC2C3=CCC4CC(CCC4(C)C3=CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H68O15/c1-19(2)41(52,20(3)53-37-35(50)33(48)31(46)28(17-43)55-37)13-8-21(16-42)30-27(45)15-26-24-7-6-22-14-23(9-11-39(22,4)25(24)10-12-40(26,30)5)54-38-36(51)34(49)32(47)29(18-44)56-38/h7,10,19-23,26-38,42-52H,6,8-9,11-18H2,1-5H3

InChI Key

RKNPGXWOXOEOTP-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
Decaneuropsis cumingiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Ingol
Diterpenoid
Lathyrane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Oxirane
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.34	ALOGPS
logP	-1.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	259.45 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	201.93 m³·mol⁻¹	ChemAxon
Polarizability	88.6 Å³	ChemAxon
Number of Rings	6	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

75235311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0303504)

MOL for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0303504 (2-{[1-(1,5-dihydroxy-5-isopropyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)