NP-MRD: Showing NP-Card for Indole-diterpenoid 5 (NP0043906)

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Record Information

Version

1.0

Created at

2021-06-22 17:28:30 UTC

Updated at

2021-06-22 17:28:30 UTC

NP-MRD ID

NP0043906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Indole-diterpenoid 5

Description

21,22-Diprenylpaxilline belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 21,22-Diprenylpaxilline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Indole-diterpenoid 5 is found in Rhizophora apiculata. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on 21,22-Diprenylpaxilline (PMID: 23886345) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

 91 96  0  0  0  0            999 V2000
   -7.9489   -3.1187   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723   -3.7764    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9620   -4.7853    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -3.4988   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.5232   -1.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2883   -1.5097   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.6377   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -0.7568   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -0.6483   -1.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.4281   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    1.0668    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    0.3054   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    0.4492    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.4628    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695   -0.2746    0.6509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9854    0.9720    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560    2.0061    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6709    1.9810   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435    3.2352    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.2703    0.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8321    1.7442    0.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8411    2.7017    1.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1912    1.9633    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4027    1.5191   -0.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2825    2.6644   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.9984   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824    1.5662    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    0.9964   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798    1.6185   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726   -0.4234   -0.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1393   -1.1713    0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5191   -0.5657    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -1.1557    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -2.4785   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087   -1.0087   -0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636   -0.1355   -1.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8847   -0.8203   -1.8772 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7221    0.1515   -1.9876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3158    0.5315   -0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3427   -0.7270    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    1.2444   -0.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9075    2.4128   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9355   -3.1064   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8495   -3.7431   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1059   -2.0727    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9490   -5.2499    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938   -4.3400    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005   -5.5817    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -3.9991    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -3.0572   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359   -2.0351   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -2.4959   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -1.3093   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    1.2820    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628   -0.1306   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.1386    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    1.0248    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3820    2.8329    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3083    1.0546   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    1.9785   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    4.1448    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    3.3851    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    3.1716    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    3.1301    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    2.4375    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.9356    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    2.8717    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    3.6811    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    1.1357    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    2.6996    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    3.4400   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    2.3832    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.4224   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    0.1584    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517   -1.3829    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510   -0.1115   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634   -1.5182    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392   -1.7828    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356   -0.1237    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870   -2.5030   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    0.2244   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -1.1283   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -1.7650   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -0.3484   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    1.0464   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.7123    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.9600    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.5581   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    3.4017   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    2.5175   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.2908   -2.3637 H   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  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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  2  3  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 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
 24 25  1  6  0  0  0
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 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 41 42  1  6  0  0  0
 14  6  1  0  0  0  0
 41 21  1  0  0  0  0
 12  8  2  0  0  0  0
 39 24  1  0  0  0  0
 41 10  1  0  0  0  0
 36 26  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
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  3 46  1  0  0  0  0
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  4 49  1  0  0  0  0
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  7 52  1  0  0  0  0
  9 53  1  0  0  0  0
 13 54  1  0  0  0  0
 15 55  1  0  0  0  0
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 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 25 71  1  0  0  0  0
 27 72  1  0  0  0  0
 30 73  1  6  0  0  0
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 32 75  1  0  0  0  0
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 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
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 36 81  1  6  0  0  0
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 38 85  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 42 89  1  0  0  0  0
 42 90  1  0  0  0  0
 42 91  1  0  0  0  0
M  END

     RDKit          3D

 91 96  0  0  0  0  0  0  0  0999 V2000
   -7.9489   -3.1187   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723   -3.7764    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9620   -4.7853    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -3.4988   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.5232   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -1.5097   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.6377   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -0.7568   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -0.6483   -1.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.4281   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3036    0.3054   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    0.4492    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.4628    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695   -0.2746    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.9720    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560    2.0061    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6709    1.9810   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435    3.2352    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.2703    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    1.7442    0.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8411    2.7017    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    1.9633    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    1.5191   -0.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2825    2.6644   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.9984   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824    1.5662    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    0.9964   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798    1.6185   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726   -0.4234   -0.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1393   -1.1713    0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5191   -0.5657    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -1.1557    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -2.4785   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0636   -0.1355   -1.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8847   -0.8203   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3158    0.5315   -0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0240    1.2444   -0.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9075    2.4128   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9355   -3.1064   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1059   -2.0727    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8938   -4.3400    2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005   -5.5817    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -3.9991    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -3.0572   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359   -2.0351   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -2.4959   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -1.3093   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121573D          

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M  END
> <DATABASE_ID>
NP0043906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]2([H])C(=C([H])C1=O)[C@]1(O[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=C(N([H])C5=C4C([H])=C(C(=C5[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1

> <INCHI_KEY>
YMPSZJNRZBHLRI-OGYDQXLWSA-N

> <FORMULA>
C37H49NO4

> <MOLECULAR_WEIGHT>
571.802

> <EXACT_MASS>
571.366159062

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91732296883052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-en-1-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
7.080217259333334

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.265814194166133

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.558853001280657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.178614806490442

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
171.70210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-en-1-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 96  0  0  0  0  0  0  0  0999 V2000
   -7.9489   -3.1187   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723   -3.7764    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5563   -3.4988   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.5232   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6821   -0.6483   -1.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.4281   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    1.0668    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    0.3054   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    0.4492    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.4628    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9854    0.9720    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560    2.0061    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6709    1.9810   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435    3.2352    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.2703    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    1.7442    0.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8411    2.7017    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    1.9633    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    1.5191   -0.1121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2825    2.6644   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7824    1.5662    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0636   -0.1355   -1.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9075    2.4128   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6490    3.1301    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    2.4375    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.9356    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    2.8717    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1797    1.1357    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    2.6996    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    3.4400   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2517   -1.3829    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8356   -0.1237    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6080   -1.7650   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1330    1.0464   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.7123    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.9600    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.5581   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    3.4017   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    2.5175   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.2908   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
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 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  6
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  6
 14  6  1  0
 41 21  1  0
 12  8  2  0
 39 24  1  0
 41 10  1  0
 36 26  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
  9 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
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 18 60  1  0
 19 61  1  0
 19 62  1  0
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 20 64  1  0
 20 65  1  0
 21 66  1  1
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 22 68  1  0
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 25 71  1  0
 27 72  1  0
 30 73  1  6
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 34 80  1  0
 36 81  1  6
 37 82  1  0
 37 83  1  0
 38 84  1  0
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 40 87  1  0
 40 88  1  0
 42 89  1  0
 42 90  1  0
 42 91  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      -7.949  -3.119  -0.241  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.772  -3.776   0.352  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.962  -4.785   1.444  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.556  -3.499  -0.055  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.290  -2.523  -1.113  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.288  -1.510  -0.721  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.997  -1.638  -1.210  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.978  -0.757  -0.917  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.682  -0.648  -1.245  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.183   0.428  -0.657  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.175   1.067   0.095  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.304   0.305  -0.081  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.580   0.449   0.415  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.603  -0.463   0.101  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.970  -0.275   0.651  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.985   0.972   1.463  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.756   2.006   1.170  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.671   1.981  -0.013  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.744   3.235   2.007  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.590   2.270   0.757  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.832   1.744   0.926  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.841   2.702   1.380  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.191   1.963   1.291  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.403   1.519  -0.112  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.283   2.664  -0.939  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.746   0.998  -0.384  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.782   1.566   0.208  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.095   0.996  -0.108  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.180   1.619  -0.003  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.173  -0.423  -0.589  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.139  -1.171   0.301  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.519  -0.566   0.262  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.685  -1.156   1.749  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.244  -2.478  -0.171  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.909  -1.009  -0.587  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.064  -0.136  -1.298  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.885  -0.820  -1.877  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.722   0.152  -1.988  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.316   0.532  -0.565  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.343  -0.727   0.237  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.024   1.244  -0.483  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.908   2.413  -1.429  0.00  0.00           C+0
HETATM   43  H   UNK     0      -7.936  -3.106  -1.370  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.850  -3.743  -0.004  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.106  -2.073   0.076  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.949  -5.250   1.288  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.894  -4.340   2.439  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.200  -5.582   1.342  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.713  -3.999   0.398  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.930  -3.057  -2.047  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.236  -2.035  -1.462  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.812  -2.496  -1.860  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.176  -1.309  -1.859  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.820   1.282   1.061  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.663  -0.131  -0.201  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.267  -1.139   1.297  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.347   1.025   2.326  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.382   2.833   0.010  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.308   1.055  -0.002  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.054   1.978  -0.919  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.967   4.145   1.406  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.753   3.385   2.469  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.486   3.172   2.844  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.649   3.130   0.092  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.027   2.438   1.759  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.736   0.936   1.679  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.699   2.872   2.481  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.873   3.681   0.918  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.180   1.136   2.016  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.929   2.700   1.584  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.732   3.440  -0.544  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.771   2.383   0.879  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.598  -0.422  -1.613  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.680   0.158   1.094  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.252  -1.383   0.420  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.751  -0.112  -0.726  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.663  -1.518   1.886  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.439  -1.783   2.303  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.836  -0.124   2.151  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.187  -2.503  -1.152  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.710   0.224  -2.155  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.109  -1.128  -2.938  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.608  -1.765  -1.373  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.919  -0.348  -2.530  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.133   1.046  -2.527  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.800  -0.712   1.186  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.397  -0.960   0.491  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.860  -1.558  -0.358  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.087   3.402  -0.940  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.159   2.518  -1.797  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.487   2.291  -2.364  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   46   47   48                                             
CONECT    4    2    5   49                                                  
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   41                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13    8                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   57                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   58   59   60                                             
CONECT   19   17   61   62   63                                             
CONECT   20   11   21   64   65                                             
CONECT   21   20   22   41   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   69   70                                             
CONECT   24   23   25   26   39                                             
CONECT   25   24   71                                                       
CONECT   26   24   27   36                                                  
CONECT   27   26   28   72                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35   73                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   74   75   76                                             
CONECT   33   31   77   78   79                                             
CONECT   34   31   80                                                       
CONECT   35   30   36                                                       
CONECT   36   35   37   26   81                                             
CONECT   37   36   38   82   83                                             
CONECT   38   37   39   84   85                                             
CONECT   39   38   40   41   24                                             
CONECT   40   39   86   87   88                                             
CONECT   41   39   42   21   10                                             
CONECT   42   41   89   90   91                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  192    0
END

RDKit          3D

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₄

Average Mass

571.8020 Da

Monoisotopic Mass

571.36616 Da

IUPAC Name

(1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-en-1-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=CC(CC=C(C)C)=C(CC=C(C)C)C=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@H](C(=O)C=C3[C@]1(O)CC2)C(C)(C)O

InChI Identifier

InChI=1S/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1

InChI Key

YMPSZJNRZBHLRI-OGYDQXLWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Rhizophora apiculata	Linigton's dataset	23886345

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
3-alkylindole
Indole
Indole or derivatives
Dihydropyranone
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclic alcohol
Cyclic ketone
Ketone
Oxacycle
Azacycle
Dialkyl ether
Ether
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.4	ALOGPS
logP	7.08	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	171.7 m³·mol⁻¹	ChemAxon
Polarizability	69.92 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771021

KEGG Compound ID

C20561

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745339

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fan Y, Wang Y, Liu P, Fu P, Zhu T, Wang W, Zhu W: Indole-diterpenoids with anti-H1N1 activity from the aciduric fungus Penicillium camemberti OUCMDZ-1492. J Nat Prod. 2013 Jul 26;76(7):1328-36. doi: 10.1021/np400304q. Epub 2013 Jul 2. [PubMed:23886345 ]
Authors unspecified: Medicinal Mushrooms (PDQ(R)): Patient Version. 2002. [PubMed:28267306 ]
Authors unspecified: Nutrition in Cancer Care (PDQ(R)): Patient Version. 2002. [PubMed:26389440 ]
Authors unspecified: Lung Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389428 ]
Authors unspecified: Colorectal Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389376 ]

Showing NP-Card for Indole-diterpenoid 5 (NP0043906)

MOL for NP0043906 (Indole-diterpenoid 5)

3D MOL for NP0043906 (Indole-diterpenoid 5)

3D SDF for NP0043906 (Indole-diterpenoid 5)

3D-SDF for NP0043906 (Indole-diterpenoid 5)

PDB for NP0043906 (Indole-diterpenoid 5)

3D PDB for NP0043906 (Indole-diterpenoid 5)

SMILES for NP0043906 (Indole-diterpenoid 5)

INCHI for NP0043906 (Indole-diterpenoid 5)

Structure for NP0043906 (Indole-diterpenoid 5)

3D Structure for NP0043906 (Indole-diterpenoid 5)