NP-MRD: Showing NP-Card for 1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone (NP0200997)

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Record Information

Version

2.0

Created at

2022-09-04 19:57:42 UTC

Updated at

2022-09-04 19:57:42 UTC

NP-MRD ID

NP0200997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone

Description

Tenacigenoside A belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone is found in Marsdenia tenacissima. 1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone was first documented in 2008 (PMID: 18717339). Based on a literature review a small amount of articles have been published on Tenacigenoside A (PMID: 27120176) (PMID: 24037806) (PMID: 25942381).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221572D          

 47 53  0  0  1  0            999 V2000
    7.6670    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0427    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6988    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6064    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9821    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0109   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3867   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5450   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5048    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5338    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0776    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7018    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3549   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2018    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8261    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9185    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    1.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0109    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624    2.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0745    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    2.9852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5139    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336    4.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8897    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 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
 28 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 15  1  6  0  0  0
 12 31  1  0  0  0  0
  7 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
    5.7391   -3.8397    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -3.0799    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -2.0898    0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7465   -2.2943   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -1.7326    0.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9333   -0.8287    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.2860    0.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0528   -0.3199    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -0.4090    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -0.0790    0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3363    1.2134   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.2462   -0.8187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9447   -1.1412   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -1.3615   -2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990   -0.1248   -1.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1423    0.9547   -2.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    0.3256   -1.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2472   -0.3897   -2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3410   -0.7110   -1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0288    0.1047   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2311    0.7814    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4335    0.0006    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2432    1.9931    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0637    1.1412   -0.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8362    2.1350   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619    1.8192    0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9537    3.1137   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    1.1728    0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2064    0.8133    1.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -0.0034   -0.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0238   -1.3932   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.1404    1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -0.1855    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    1.0735    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.6889    0.5105 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7853   -0.5957    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    0.2581    0.2613 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5875   -0.4784   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673   -0.6226    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5683   -1.4812    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676    0.6611    0.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4581    0.9175   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5203    1.8443    0.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5832    2.5786   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    3.8784   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117    1.4144    1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2704    2.5206    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999   -3.2639   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -4.2193   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111   -4.7588    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -2.1650   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.7782   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -3.3765   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.5908    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -2.2856    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    0.7177    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.6172    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -1.4580    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.2808    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    0.9906   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1535    1.8976    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -2.1597   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.1398   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.8881   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3093   -1.7908   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6818    0.3090    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3121   -0.1419    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -0.9290    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -2.4323   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -0.7266   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9684    0.5361    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    1.5280    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    2.5171    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0715    4.4643   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321    3.8379    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0199    1.1865    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    2.3954   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  9 10  1  0
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 12 13  1  0
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 35  3  1  0
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 31  7  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  5 54  1  1
  7 55  1  1
  8 56  1  0
  8 57  1  0
  9 58  1  0
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 20 72  1  1
 22 73  1  0
 22 74  1  0
 22 75  1  0
 25 76  1  0
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 25 78  1  0
 26 79  1  1
 27 80  1  0
 28 81  1  1
 29 82  1  0
 30 83  1  1
 31 84  1  0
 31 85  1  0
 33 86  1  1
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  6
 37 91  1  6
 39 92  1  6
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  1
 42 97  1  0
 43 98  1  1
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  1
 47103  1  0
M  END


  Mrv1652309042221572D          

 47 53  0  0  1  0            999 V2000
    7.6670    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0427    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6988    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6064    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9821    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0109   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3867   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5450   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5048    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5338    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0776    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7018    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3549   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2018    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8261    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9185    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    1.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0109    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624    2.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0745    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    2.9852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5139    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336    4.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8897    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 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
 28 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 15  1  6  0  0  0
 12 31  1  0  0  0  0
  7 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0200997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]44CC[C@H](C(C)=O)[C@@]4(C)[C@H](O)[C@@H](O)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O12/c1-16(36)21-10-13-35-33(21,5)30(40)26(39)29-32(4)11-9-20(14-19(32)8-12-34(29,35)47-35)45-23-15-22(41-6)27(18(3)43-23)46-31-25(38)28(42-7)24(37)17(2)44-31/h17-31,37-40H,8-15H2,1-7H3/t17-,18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1

> <INCHI_KEY>
WGOHWIVFCMYBJP-WNLBOENISA-N

> <FORMULA>
C35H56O12

> <MOLECULAR_WEIGHT>
668.821

> <EXACT_MASS>
668.377177243

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.588664757261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-14-{[(2R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-6-yl]ethan-1-one

> <JCHEM_LOGP>
1.538784931666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.086957302202883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.264904718700357

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3115098041070725

> <JCHEM_POLAR_SURFACE_AREA>
165.9

> <JCHEM_REFRACTIVITY>
164.73090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-14-{[(2R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-6-yl]ethanone

> <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      14.312   0.592   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.788   2.040   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.272   2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.280   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.764   1.405   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.771   0.228   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.255   0.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.732   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.216   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.223   1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.700   2.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.746  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.754  -1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.238  -1.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.715   0.135   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.722  -1.043   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.199   0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.017  -0.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.292   0.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.864   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.809   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.335   2.809   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.229   4.447   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.325   1.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.996   3.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.668   3.032   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.145   4.480   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.184   2.761   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.177   3.938   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.707   1.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.262  -0.678   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.241   2.854   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.233   4.031   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.710   5.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.749   3.760   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.742   4.937   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.258   4.666   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.781   3.218   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.297   2.947   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.820   1.498   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.290   4.124   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.806   3.853   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.767   5.572   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.759   6.750   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.236   8.198   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.251   5.843   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.727   7.292   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   30                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   10   15                                                  
CONECT   31   12    7                                                       
CONECT   32    5   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    3   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   37   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₁₂

Average Mass

668.8210 Da

Monoisotopic Mass

668.37718 Da

IUPAC Name

1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-14-{[(2R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-6-yl]ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]44CC[C@H](C(C)=O)[C@@]4(C)[C@H](O)[C@@H](O)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C35H56O12/c1-16(36)21-10-13-35-33(21,5)30(40)26(39)29-32(4)11-9-20(14-19(32)8-12-34(29,35)47-35)45-23-15-22(41-6)27(18(3)43-23)46-31-25(38)28(42-7)24(37)17(2)44-31/h17-31,37-40H,8-15H2,1-7H3/t17-,18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1

InChI Key

WGOHWIVFCMYBJP-WNLBOENISA-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
Marsdenia tenacissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxepane
Oxane
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	1.54	ChemAxon
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.73 m³·mol⁻¹	ChemAxon
Polarizability	73.59 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

102153485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Peng W, Liang S, Hu J, Chen Z, Zheng X: The cytotoxic and tyrosine kinase inhibitory properties of C21 steroids and iridoids from the tubers of Alocasia cucullata. J Nat Med. 2016 Jul;70(3):602-9. doi: 10.1007/s11418-016-0982-4. Epub 2016 Apr 27. [PubMed:27120176 ]
Lei YS, Li ZL, Yang SS, Liu ZL, Hua HM: [C21 steroids from the stems of Marsdenia tenacissima]. Yao Xue Xue Bao. 2008 May;43(5):509-12. [PubMed:18717339 ]
Zeng Q, Zhang F, Gao S, Sun L, Jiang B, Chen W: Simultaneous determination of six C21 steroids of Xiao-Ai-Ping injection in rat plasma by LC-MS/MS. Biomed Chromatogr. 2014 Feb;28(2):223-30. doi: 10.1002/bmc.3009. Epub 2013 Aug 28. [PubMed:24037806 ]
Li D, Li C, Song Y, Zhou M, Sun X, Zhu X, Zhang F, Zhou C, Huan Y, Xia S, Zhuo X, Dong P, Sui X, Liao H, Yang ZF: Marsdenia tenacssima extract and its functional components inhibits proliferation and induces apoptosis of human Burkitt leukemia/lymphoma cells in vitro and in vivo. Leuk Lymphoma. 2016 Feb;57(2):419-428. doi: 10.3109/10428194.2015.1043546. Epub 2015 May 5. [PubMed:25942381 ]
LOTUS database [Link]

Showing NP-Card for 1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone (NP0200997)

MOL for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

3D MOL for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

3D SDF for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

3D-SDF for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

PDB for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

3D PDB for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

SMILES for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

INCHI for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

Structure for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)

3D Structure for NP0200997 (1-[(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-14-{[(2r,4s,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl]ethanone)