NP-MRD: Showing NP-Card for Germinaline (NP0069904)

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Record Information

Version

2.0

Created at

2022-04-28 15:12:39 UTC

Updated at

2022-04-28 15:12:40 UTC

NP-MRD ID

NP0069904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Germinaline

Description

(1S,2R,6S,9S,10R,11S,12R,13S,14S,15R,16R,18S,19S,22R,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl (2R,3R)-3-(acetyloxy)-2-hydroxy-2-methylbutanoate belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. Germinaline is found in Veratrum album and Veratrum lobelianum . Based on a literature review very few articles have been published on (1S,2R,6S,9S,10R,11S,12R,13S,14S,15R,16R,18S,19S,22R,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl (2R,3R)-3-(acetyloxy)-2-hydroxy-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217122D          

 53 59  0  0  1  0            999 V2000
    3.4534   -0.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6432   -1.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4733   -1.3657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9203   -2.0591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7443   -2.0187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1213   -1.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9453   -1.2444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3223   -0.5106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1463   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    0.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8502   -0.6319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2399   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4532    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -2.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -2.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -4.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7893   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -1.7862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2196   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.7271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7399    0.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5569    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0321   -0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0304    0.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    1.4832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3927    2.2743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1755    2.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    3.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    4.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -2.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  1  0  0  0
  1 17  1  0  0  0  0
 11 18  1  1  0  0  0
  7 19  1  1  0  0  0
  7 20  1  6  0  0  0
  5 21  1  1  0  0  0
  4 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 29  1  6  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  1 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
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  6  0  0  0
 43 50  1  6  0  0  0
 43 51  1  6  0  0  0
 33 52  1  1  0  0  0
 30 53  1  6  0  0  0
M  END

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
   -2.9747    7.5866    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    6.1738    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    5.2793   -0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3073    5.5990   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    3.8610    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    3.6048    1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1799    1.4606   -0.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4867    0.8172   -0.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5252    1.6076   -0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -0.5370   -0.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4930   -1.3573   -0.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4742   -2.7006   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -3.3557   -0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -4.7270   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -5.4112   -0.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0173   -5.2305    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149   -4.7127   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -3.2447   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -2.5810   -0.9068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8463   -1.2164   -0.3011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4849   -1.2316    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -0.3979   -1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.7169   -1.1422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0550   -1.4405   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.4117    0.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1671   -0.5124   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0928   -0.4410    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -1.9578    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -2.2687    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -1.0697    1.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8923   -1.2317    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5208   -0.8399    1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184   -1.2681   -0.6018 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704   -2.5813   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5523   -1.1511    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -0.0822   -1.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9486   -0.2377   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    1.1304   -0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1502    2.0890   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7764   -5.1532   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -4.8642   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3961   -4.3584    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406   -5.0195    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -6.0959    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -4.9444   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0398   -5.1440   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6356    0.1988    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4190    0.7109   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.4677    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.4731    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.2667    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.7691    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -2.0155    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -2.7113    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2466   -0.8149    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8813   -3.3523   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -2.9948   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221   -1.6562   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457   -0.0933   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    0.7308   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.0771   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -0.3644   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0231    3.3169    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237    4.2463   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    3.3745    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 21 22  1  0
 21 23  1  6
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 31 32  1  0
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 30 37  1  0
 37 38  1  1
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 43 44  2  0
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 45 47  1  1
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 35  8  1  0
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 39100  1  0
 40101  1  0
 40102  1  0
 41103  1  1
 46104  1  0
 46105  1  0
 46106  1  0
 47107  1  0
 48108  1  6
 49109  1  0
 49110  1  0
 49111  1  0
 52112  1  0
 52113  1  0
 52114  1  0
M  END


  Mrv1652304282217122D          

 53 59  0  0  1  0            999 V2000
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    3.6432   -1.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9203   -2.0591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7443   -2.0187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3223   -0.5106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5232    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    0.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8143   -3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -4.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7893   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -1.7862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2196   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.7271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7399    0.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5569    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0321   -0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0304    0.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    1.4832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3927    2.2743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1755    2.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    3.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    4.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -2.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  1  0  0  0
  1 17  1  0  0  0  0
 11 18  1  1  0  0  0
  7 19  1  1  0  0  0
  7 20  1  6  0  0  0
  5 21  1  1  0  0  0
  4 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 29  1  6  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  1 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
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  6  0  0  0
 43 50  1  6  0  0  0
 43 51  1  6  0  0  0
 33 52  1  1  0  0  0
 30 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0069904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@@H]2[C@H](CN3C[C@@H](C)CC[C@H]3[C@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](C[C@@H](O)[C@@H]3[C@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO13/c1-9-19(3)32(44)52-31-29(43)28-22(17-40-16-18(2)10-11-26(40)36(28,8)47)23-15-37-30(38(23,31)48)24(42)14-25-34(37,6)13-12-27(39(25,49)53-37)51-33(45)35(7,46)20(4)50-21(5)41/h18-20,22-31,42-43,46-49H,9-17H2,1-8H3/t18-,19+,20+,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,34-,35+,36-,37+,38-,39-/m0/s1

> <INCHI_KEY>
CPINTEKYWNYXNP-FHXKTYCZSA-N

> <FORMULA>
C39H61NO13

> <MOLECULAR_WEIGHT>
751.911

> <EXACT_MASS>
751.414291028

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.5773249316033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,9S,10R,11S,12R,13S,14S,15R,16R,18S,19S,22R,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl (2R,3R)-3-(acetyloxy)-2-hydroxy-2-methylbutanoate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.0589809710000002

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.692808554782971

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.813407366621465

> <JCHEM_PKA_STRONGEST_BASIC>
7.97113499560815

> <JCHEM_POLAR_SURFACE_AREA>
212.74999999999997

> <JCHEM_REFRACTIVITY>
186.1072000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,9S,10R,11S,12R,13S,14S,15R,16R,18S,19S,22R,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl (2R,3R)-3-(acetyloxy)-2-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.446  -0.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.801  -2.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.350  -2.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -3.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.723  -3.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.426  -2.398   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.965  -2.323   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.668  -0.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.206  -0.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.910   0.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.076   1.787   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.537   1.711   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.834   0.341   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.296   0.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.592  -1.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.054  -1.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.914  -0.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.779   3.156   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.309  -3.074   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.094  -3.857   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.557  -5.063   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.481  -5.213   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.315  -6.508   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.853  -6.432   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.612  -7.878   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.073  -7.953   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.446  -9.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.742 -10.542   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.521  -3.847   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.600  -3.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.143  -2.891   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.074  -1.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.115   0.068   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.773   1.686   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.238   1.876   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.417   0.535   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.793  -0.307   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.657   0.668   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.741  -1.846   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.920   0.175   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.141   1.292   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.638   0.932   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.296   2.769   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.733   4.245   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.328   5.362   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.109   6.839   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.951   7.955   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.607   7.199   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.230   4.605   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.773   2.332   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.181   3.205   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.370   0.959   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.906  -4.844   0.000  0.00  0.00           O+0
CONECT    1    2   17   33   38                                             
CONECT    2    1    3   30                                                  
CONECT    3    2    4   16   29                                             
CONECT    4    3    5   22                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   19   20                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16    1                                                       
CONECT   18   11                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    5                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29    3                                                            
CONECT   30    2   31   53                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32    1   34   52                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   32   38   39                                             
CONECT   38   37    1                                                       
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50   51                                             
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   43                                                            
CONECT   52   33                                                            
CONECT   53   30                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,6S,9S,10R,11S,12R,13S,14S,15R,16R,18S,19S,22R,23S,25R)-10,12,14,16,23-Pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl (2R,3R)-3-(acetyloxy)-2-hydroxy-2-methylbutanoic acid	Generator

Chemical Formula

C₃₉H₆₁NO₁₃

Average Mass

751.9110 Da

Monoisotopic Mass

751.41429 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@@H]2[C@H](CN3C[C@@H](C)CC[C@H]3[C@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](C[C@@H](O)[C@@H]3[C@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O

InChI Identifier

InChI=1S/C39H61NO13/c1-9-19(3)32(44)52-31-29(43)28-22(17-40-16-18(2)10-11-26(40)36(28,8)47)23-15-37-30(38(23,31)48)24(42)14-25-34(37,6)13-12-27(39(25,49)53-37)51-33(45)35(7,46)20(4)50-21(5)41/h18-20,22-31,42-43,46-49H,9-17H2,1-8H3/t18-,19+,20+,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,34-,35+,36-,37+,38-,39-/m0/s1

InChI Key

CPINTEKYWNYXNP-FHXKTYCZSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Veratrum album	LOTUS Database	35616633
Veratrum lobelianum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Azasteroid
Quinolizidine
Alkaloid or derivatives
Tricarboxylic acid or derivatives
Oxepane
Fatty acid ester
Fatty acyl
Piperidine
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	1.57	ALOGPS
logP	1.06	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.81	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	212.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	186.11 m³·mol⁻¹	ChemAxon
Polarizability	80.58 Å³	ChemAxon
Number of Rings	7	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

162958435

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Germinaline (NP0069904)

MOL for NP0069904 (Germinaline)

3D MOL for NP0069904 (Germinaline)

3D SDF for NP0069904 (Germinaline)

3D-SDF for NP0069904 (Germinaline)

PDB for NP0069904 (Germinaline)

3D PDB for NP0069904 (Germinaline)

SMILES for NP0069904 (Germinaline)

INCHI for NP0069904 (Germinaline)

Structure for NP0069904 (Germinaline)

3D Structure for NP0069904 (Germinaline)