NP-MRD: Showing NP-Card for Germinine (NP0069905)

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Record Information

Version

1.0

Created at

2022-04-28 15:12:42 UTC

Updated at

2022-04-28 15:12:42 UTC

NP-MRD ID

NP0069905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Germinine

Description

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-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)-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. Germinine is found in Veratrum album and Veratrum lobelianum . Based on a literature review very few articles have been published on (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-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)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217122D          

 51 57  0  0  1  0            999 V2000
    8.0762    0.9571    0.0000 C   0  0  1  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
    8.1463   -0.4701    0.0000 C   0  0  0  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
    6.8752    0.1828    0.0000 N   0  0  0  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
    6.0512    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
    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
    7.6655   -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
    5.7443   -2.0187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9203   -2.0591    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
    4.8502   -0.6319    0.0000 C   0  0  1  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
    3.4534   -0.3957    0.0000 C   0  0  1  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
    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  1  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
    0.1587    1.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4456    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.2920    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
    2.5460   -3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -3.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -2.8789    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
    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  1  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
    3.7893   -4.2606    0.0000 C   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
    8.4532    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  6  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  6  0  0  0
 23 37  1  1  0  0  0
 20 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  1  0  0  0
 13 50  1  1  0  0  0
  1 51  1  1  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
    9.2783    1.5913    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    1.2274    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266   -0.1657   -0.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2905   -1.1843    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -0.4743   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -0.7658   -2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.4714   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -0.7755   -0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5110   -1.9728   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.6645    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.3820    0.9787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084   -0.1949    2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.7839    0.6946 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1395    2.0957    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.1394   -0.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3406    2.2473   -1.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    3.3194   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.2212   -3.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    4.2997   -1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    0.9130   -0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0081    0.6936   -0.9531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8041    1.3539   -2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.8011   -1.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1855   -1.3927   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -0.2716   -0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9711    0.0663   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    0.4361   -0.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8351    1.4527   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -1.4521   -0.4886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2566   -2.9130   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -3.6186   -0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6441   -2.9856   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5787   -0.8904   -0.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5183    0.5656   -0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5917    1.2696   -0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3942    2.5017   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    3.0894    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    2.3144    2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    4.5580    1.3750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8883    5.0038    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    5.2979    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    6.7845    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9724    1.1964   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    2.6965    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    1.1413    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    1.9756   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0464    0.8610    2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.6885    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8840    2.4872    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8750    2.7572   -4.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    2.5407   -3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    4.2011   -4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1630    0.8010   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -0.9791   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4023    1.9296   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2126   -0.3699   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7136   -1.5279    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -1.7468    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.3484   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.8803   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    1.8666   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    0.6375    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    4.8276    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    5.8666    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    4.1954    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    5.3151   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    4.9730    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    5.1316   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    7.2639    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    7.2670    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    7.0289    1.9363 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  6
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  1
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 27  8  1  0
 41 29  1  0
 25 11  1  0
 37 31  1  0
 27 13  1  0
 25 20  1  0
 44 21  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  6
  4 58  1  0
  4 59  1  0
  4 60  1  0
  8 61  1  6
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 12 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  1
 14 70  1  0
 14 71  1  0
 15 72  1  1
 18 73  1  0
 18 74  1  0
 18 75  1  0
 20 76  1  1
 22 77  1  0
 23 78  1  6
 24 79  1  0
 24 80  1  0
 28 81  1  0
 29 82  1  1
 30 83  1  0
 30 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  6
 34 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  6
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  6
 42101  1  6
 43102  1  0
 44103  1  1
 48104  1  1
 49105  1  0
 49106  1  0
 49107  1  0
 50108  1  0
 50109  1  0
 51110  1  0
 51111  1  0
 51112  1  0
M  END


  Mrv1652304282217122D          

 51 57  0  0  1  0            999 V2000
    8.0762    0.9571    0.0000 C   0  0  1  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
    8.1463   -0.4701    0.0000 C   0  0  0  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
    6.8752    0.1828    0.0000 N   0  0  0  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
    6.0512    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
    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
    7.6655   -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
    5.7443   -2.0187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9203   -2.0591    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
    4.8502   -0.6319    0.0000 C   0  0  1  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
    3.4534   -0.3957    0.0000 C   0  0  1  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
    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  1  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
    0.1587    1.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4456    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.2920    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
    2.5460   -3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -3.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -2.8789    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
    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  1  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
    3.7893   -4.2606    0.0000 C   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
    8.4532    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  6  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  6  0  0  0
 23 37  1  1  0  0  0
 20 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  1  0  0  0
 13 50  1  1  0  0  0
  1 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0069905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4[C@@]5(O)[C@@H](C[C@]24O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO11/c1-9-20(4)33(43)49-28-13-14-35(7)26-15-25(48-22(6)41)31-37(35,51-39(26,28)47)16-24-23-18-40-17-19(3)11-12-27(40)36(8,45)29(23)30(42)32(38(24,31)46)50-34(44)21(5)10-2/h19-21,23-32,42,45-47H,9-18H2,1-8H3/t19-,20+,21+,23-,24-,25+,26-,27-,28-,29+,30+,31+,32-,35-,36+,37+,38-,39-/m0/s1

> <INCHI_KEY>
CDZRHJPQMFATEP-XTULOERCSA-N

> <FORMULA>
C39H61NO11

> <MOLECULAR_WEIGHT>
719.913

> <EXACT_MASS>
719.424461788

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.33320510334397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-{[(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-13-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.193124620999998

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.02557688345538

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.883672991374246

> <JCHEM_PKA_STRONGEST_BASIC>
7.9712284247493725

> <JCHEM_POLAR_SURFACE_AREA>
172.29000000000002

> <JCHEM_REFRACTIVITY>
183.03770000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-{[(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-13-yl (2R)-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      15.076   1.787   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.910   0.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.206  -0.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.668  -0.953   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      12.834   0.341   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.537   1.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.296   0.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.592  -1.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.426  -2.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.965  -2.323   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.309  -3.074   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.094  -3.857   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.723  -3.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.185  -3.844   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.350  -2.549   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       6.446  -0.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.801  -2.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.600  -3.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.143  -2.891   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.074  -1.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.115   0.068   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.773   1.686   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.238   1.876   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.417   0.535   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.793  -0.307   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.657   0.668   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.741  -1.846   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.920   0.175   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.141   1.292   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.296   2.769   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.638   0.932   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.698   2.048   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.196   1.688   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.075  -0.545   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.370   0.959   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.906  -4.844   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.753  -5.863   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.059  -7.373   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.292  -5.374   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.521  -3.847   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.481  -5.213   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.315  -6.508   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.853  -6.432   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.612  -7.878   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.446  -9.172   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.742 -10.542   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.073  -7.953   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.557  -5.063   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      15.779   3.156   0.000  0.00  0.00           C+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9    4   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   50                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   19   42                                             
CONECT   16   15    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23   28                                             
CONECT   19   18   15   20                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   37                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28   29                                             
CONECT   28   27   18                                                       
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   23                                                            
CONECT   38   20   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   15                                                            
CONECT   43   14   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   13                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(Acetyloxy)-10,12,14,23-tetrahydroxy-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)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₉H₆₁NO₁₁

Average Mass

719.9130 Da

Monoisotopic Mass

719.42446 Da

IUPAC Name

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-{[(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-13-yl (2R)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4[C@@]5(O)[C@@H](C[C@]24O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)[C@H](C)CC

InChI Identifier

InChI=1S/C39H61NO11/c1-9-20(4)33(43)49-28-13-14-35(7)26-15-25(48-22(6)41)31-37(35,51-39(26,28)47)16-24-23-18-40-17-19(3)11-12-27(40)36(8,45)29(23)30(42)32(38(24,31)46)50-34(44)21(5)10-2/h19-21,23-32,42,45-47H,9-18H2,1-8H3/t19-,20+,21+,23-,24-,25+,26-,27-,28-,29+,30+,31+,32-,35-,36+,37+,38-,39-/m0/s1

InChI Key

CDZRHJPQMFATEP-XTULOERCSA-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
Tricarboxylic acid or derivatives
Alkaloid or derivatives
Oxepane
Fatty acid ester
Piperidine
Fatty acyl
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Amino acid or derivatives
Tertiary amine
1,2-aminoalcohol
Secondary alcohol
Tertiary aliphatic amine
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
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	2.85	ALOGPS
logP	3.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	183.04 m³·mol⁻¹	ChemAxon
Polarizability	79.33 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

162924379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Germinine (NP0069905)

MOL for NP0069905 (Germinine)

3D MOL for NP0069905 (Germinine)

3D SDF for NP0069905 (Germinine)

3D-SDF for NP0069905 (Germinine)

PDB for NP0069905 (Germinine)

3D PDB for NP0069905 (Germinine)

SMILES for NP0069905 (Germinine)

INCHI for NP0069905 (Germinine)

Structure for NP0069905 (Germinine)

3D Structure for NP0069905 (Germinine)