NP-MRD: Showing NP-Card for (2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid (NP0198211)

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Record Information

Version

1.0

Created at

2022-09-04 16:37:22 UTC

Updated at

2022-09-04 16:37:22 UTC

NP-MRD ID

NP0198211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid

Description

(2S,3R,4E,6S)-2,3-dimethyl-N-(2-sulfoethyl)-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]hept-4-enimidic acid belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. (2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid is found in Allium minutiflorum. It was first documented in 2012 (PMID: 36070501). Based on a literature review a significant number of articles have been published on (2S,3R,4E,6S)-2,3-dimethyl-N-(2-sulfoethyl)-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]hept-4-enimidic acid (PMID: 36070500) (PMID: 36070964) (PMID: 36070963) (PMID: 36070962).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218372D          

 49 53  0  0  1  0            999 V2000
    0.8120   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5116   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    0.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  1  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 22 48  1  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -8.3710    2.2183   -2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2966    1.6302   -1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5396    2.2322   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4515    0.7336    0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7387    1.2228    1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    1.1032    0.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7951    2.5217   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    2.5103   -0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3436    3.2452    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    1.0649   -0.3237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4333    0.6303   -0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3680    0.0617   -1.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8050   -0.1074    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    0.4342    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -1.0230    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -1.3742   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.3402    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -0.7688    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3150    2.0976    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    0.3998    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 14  1  0
 14 15  2  0
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 12  2  1  0
  2  1  1  0
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  3  4  1  0
  3  5  2  0
  5  6  1  0
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  8 11  1  0
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 48 18  1  0
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 49106  1  0
 49107  1  0
 49108  1  0
 47104  1  0
 47105  1  0
 46102  1  0
 46103  1  0
 45101  1  6
 44 98  1  0
 44 99  1  0
 44100  1  0
 42 96  1  0
 42 97  1  0
 41 94  1  0
 41 95  1  0
 30 84  1  6
 29 82  1  0
 29 83  1  0
 28 81  1  6
 26 79  1  1
 27 80  1  0
 25 77  1  0
 25 78  1  0
 24 76  1  0
 32 85  1  6
 34 86  1  0
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 35 88  1  6
 36 89  1  0
 37 90  1  1
 38 91  1  0
 39 92  1  6
 40 93  1  0
  2 53  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 11 59  1  0
M  END


  Mrv1652309042218372D          

 49 53  0  0  1  0            999 V2000
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    0.3056   -1.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5116   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    0.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  1  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 22 48  1  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0198211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](\C=C\[C@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@H]3[C@@H](O)C[C@@]21O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)C(O)=NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H59NO12S/c1-18(20(3)31(42)36-12-13-49(44,45)46)6-7-19(2)22-15-24(37)30-34(22,5)11-9-27-33(4)10-8-21(14-23(33)25(38)16-35(27,30)43)48-32-29(41)28(40)26(39)17-47-32/h6-7,18-30,32,37-41,43H,8-17H2,1-5H3,(H,36,42)(H,44,45,46)/b7-6+/t18-,19+,20+,21+,22-,23-,24-,25+,26-,27-,28+,29-,30-,32+,33+,34-,35+/m1/s1

> <INCHI_KEY>
ZNIBBCNKCIEYFM-TTYITWJESA-N

> <FORMULA>
C35H59NO12S

> <MOLECULAR_WEIGHT>
717.91

> <EXACT_MASS>
717.375797518

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.23586267827008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4E,6S)-2,3-dimethyl-N-(2-sulfoethyl)-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-4-enimidic acid

> <JCHEM_LOGP>
-0.7856765878755899

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.909011630933428

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1905036015217307

> <JCHEM_PKA_STRONGEST_BASIC>
6.009641457716027

> <JCHEM_POLAR_SURFACE_AREA>
226.79999999999995

> <JCHEM_REFRACTIVITY>
180.14840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4E,6S)-2,3-dimethyl-N-(2-sulfoethyl)-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-4-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.516  -1.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.571  -2.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.955  -2.378   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.900  -3.594   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -1.535  -0.952   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.061  -0.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.641   0.686   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -5.167   0.896   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -6.692   1.107   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.377  -0.629   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.956   2.422   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.676  -4.226   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.313  -1.800   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   48                                                  
CONECT   23   22   24   25   45                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   43                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39                                                            
CONECT   41   30   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   28   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   23   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   22   18   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4E,6S)-2,3-Dimethyl-N-(2-sulfoethyl)-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]hept-4-enimidate	Generator
(2S,3R,4E,6S)-2,3-Dimethyl-N-(2-sulphoethyl)-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]hept-4-enimidate	Generator
(2S,3R,4E,6S)-2,3-Dimethyl-N-(2-sulphoethyl)-6-[(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-8,10,12-trihydroxy-2,15-dimethyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]hept-4-enimidic acid	Generator

Chemical Formula

C₃₅H₅₉NO₁₂S

Average Mass

717.9100 Da

Monoisotopic Mass

717.37580 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C\[C@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@H]3[C@@H](O)C[C@@]21O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)C(O)=NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C35H59NO12S/c1-18(20(3)31(42)36-12-13-49(44,45)46)6-7-19(2)22-15-24(37)30-34(22,5)11-9-27-33(4)10-8-21(14-23(33)25(38)16-35(27,30)43)48-32-29(41)28(40)26(39)17-47-32/h6-7,18-30,32,37-41,43H,8-17H2,1-5H3,(H,36,42)(H,44,45,46)/b7-6+/t18-,19+,20+,21+,22-,23-,24-,25+,26-,27-,28+,29-,30-,32+,33+,34-,35+/m1/s1

InChI Key

ZNIBBCNKCIEYFM-TTYITWJESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium minutiflorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Steroidal glycoside
Hydroxysteroid
15-hydroxysteroid
6-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Alkanesulfonic acid
Tertiary alcohol
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
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

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

162800513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Thalidomide. 2012. [PubMed:36070501 ]
Authors unspecified: Lenalidomide. 2012. [PubMed:36070500 ]
Uehara M, Wada-Hiraike O, Koga K, Yamamoto N, Hirano M, Harada M, Hirota Y, Osuga Y: Prediction of the final menstrual period in women taking Dienogest using estradiol and follicle-stimulating hormone values: a case-control study. Endocr J. 2022 Sep 7. doi: 10.1507/endocrj.EJ22-0158. [PubMed:36070964 ]
Oginosawa Y: Validation of the Implantable Cardioverter-Defibrillators Indication Criteria for Nonischemic Cardiomyopathy- Why? When? How? Circ J. 2022 Sep 6. doi: 10.1253/circj.CJ-22-0478. [PubMed:36070963 ]
Kodera S, Morita H, Nishi H, Takeda N, Ando J, Komuro I: Cost-Effectiveness of Dapagliflozin for Chronic Kidney Disease in Japan. Circ J. 2022 Sep 6. doi: 10.1253/circj.CJ-22-0086. [PubMed:36070962 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid (NP0198211)

MOL for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

3D MOL for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

3D SDF for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

3D-SDF for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

PDB for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

3D PDB for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

SMILES for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

INCHI for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

Structure for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)

3D Structure for NP0198211 ((2s,3r,4e,6s)-6-[(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,5-trihydroxy-9a,11a-dimethyl-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2,3-dimethyl-n-(2-sulfoethyl)hept-4-enimidic acid)