NP-MRD: Showing NP-Card for AS 1 (NP0084504)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 05:13:40 UTC

Updated at

2022-04-29 05:13:40 UTC

NP-MRD ID

NP0084504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AS 1

Description

[(25S)-5beta-Spirostane-3beta-yl]2-O-beta-D-glucopyranosyl-4-O-beta-D-xylopyranosyl-beta-D-glucopyranoside belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. AS 1 is found in Asparagus acutifolius and Asparagus officinalis . Based on a literature review very few articles have been published on [(25S)-5beta-Spirostane-3beta-yl]2-O-beta-D-glucopyranosyl-4-O-beta-D-xylopyranosyl-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207132D          

 67 75  0  0  1  0            999 V2000
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6386    0.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1853    0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0920    1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5617    0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6817   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.5463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6670    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5863    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    1.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3617    0.3166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3137   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5381    0.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9084   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    1.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.4604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9327    0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.2456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1266    1.2936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5800    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    0.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8569   -0.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4866   -0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    0.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1338   -0.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508    0.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8744    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9677    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    2.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    2.0308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3205    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4139    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    4.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3308    4.8838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1544    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    5.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2478    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    5.5252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6006    6.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    4.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    2.6721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7667    3.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  6  0  0  0
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 40 50  1  0  0  0  0
 38 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 55 63  1  0  0  0  0
 53 64  1  0  0  0  0
 64 65  1  1  0  0  0
 65 66  1  0  0  0  0
 64 67  1  0  0  0  0
 37 67  1  0  0  0  0
M  END

     RDKit          3D

133141  0  0  0  0  0  0  0  0999 V2000
   12.6026    0.2755   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7203   -0.9714   -0.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7683   -0.9077    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4429   -0.3085    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916   -1.1680   -0.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7581   -1.7974   -1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215   -1.0839   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -2.0916    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396   -2.2775   -0.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6107   -2.5216    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.5663   -0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5026   -1.1699    0.7797 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6508   -2.3997    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -2.1916    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -0.8750    1.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7092   -0.7581    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    0.5557    0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5800    0.7017    1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    1.1186    0.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7604    2.5088    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    2.9669   -0.7860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5053    4.4495   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242    4.9391   -1.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    2.3769   -0.7202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8047    2.7939   -1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9753    3.3081   -1.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9441    2.2870   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1271    2.6036   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5851    4.0102   -0.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4155    4.7924    0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8697    4.6098   -2.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0743    3.7568   -3.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3719    4.5640   -1.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1051    5.6406   -0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    0.8502   -0.6623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0906    0.4002   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623    0.3288    0.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5274   -1.0267   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -1.8736    0.9599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7884   -2.7180    1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -3.9276    1.8123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8099   -4.6360    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -5.8568    2.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -4.8530    0.8560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8399   -5.6087    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148   -3.9943   -0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6428   -3.6136   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -2.7520    0.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7934   -3.1069    1.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    1.6938    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.5077    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.2799    0.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1018    0.7447    2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.1786    0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4600    1.0146   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.6117   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -0.3391   -0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9468    0.2782    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -0.9865   -1.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8980   -0.2764   -1.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3700   -0.2472   -2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558    1.0392   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821    0.7388    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5191    0.0308   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4308   -1.8171    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867   -1.8818    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -0.2319    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8031   -0.3057    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.7287    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8108   -0.0774   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5489   -1.6710   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -3.1149   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328   -2.3856    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -3.5669    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.9004   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.8496    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169   -2.7466    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -3.2618    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -2.2880   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -2.9962    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.0267    2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -1.2681   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.4582    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    0.7982   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    1.1033   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    2.5490   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    4.9679    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    4.8212   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    5.9026   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    2.6489    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8568    3.3549   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9149    1.9096   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9173    2.4164    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6734    4.0022   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0061    5.5685    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2105    5.6071   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2536    3.6902   -3.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7932    4.7071   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0328    6.4901   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847    0.4932   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2292    0.7968    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    0.3433    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153   -1.3560    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -3.8145    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -4.0517    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -4.8455    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -5.7993    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -5.5043    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292   -5.1788    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242   -4.5041   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -4.3976   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658   -2.2392   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7000   -3.3717    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.6430    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    2.6790    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.3669    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.4073   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -0.0941    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.5034    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    1.2115    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.6649   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    1.5584   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    1.7655    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    1.5464   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    0.2074   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.4333    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    1.0624    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    0.7307    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -1.1880   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006    0.7625   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0009   -1.1255   -2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -0.3340   -3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    0.7125   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  1
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  0
 60 61  1  0
 60  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2  7  1  0
  7  6  1  0
  5  8  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 59  9  1  0
  6  5  1  0
 37 19  1  0
 48 39  1  0
  8  9  1  0
 33 26  1  0
 57 11  1  0
 54 12  1  0
 52 15  1  0
  9 72  1  6
 10 73  1  0
 10 74  1  0
 11 75  1  6
 12 76  1  1
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  1
 16 82  1  0
 16 83  1  0
 17 84  1  6
 50114  1  0
 50115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 53119  1  0
 53120  1  0
 54121  1  6
 55122  1  0
 55123  1  0
 56124  1  0
 56125  1  0
 58126  1  0
 58127  1  0
 58128  1  0
 59129  1  6
 60130  1  1
 61131  1  0
 61132  1  0
 61133  1  0
  4 68  1  0
  4 69  1  0
  3 66  1  0
  3 67  1  0
  2 65  1  1
  1 62  1  0
  1 63  1  0
  1 64  1  0
  7 70  1  0
  7 71  1  0
 19 85  1  6
 21 86  1  6
 22 87  1  0
 22 88  1  0
 23 89  1  0
 24 90  1  1
 26 91  1  1
 28 92  1  0
 28 93  1  0
 29 94  1  6
 30 95  1  0
 31 96  1  6
 32 97  1  0
 33 98  1  6
 34 99  1  0
 35100  1  6
 36101  1  0
 37102  1  1
 39103  1  1
 41104  1  1
 42105  1  0
 42106  1  0
 43107  1  0
 44108  1  6
 45109  1  0
 46110  1  6
 47111  1  0
 48112  1  6
 49113  1  0
M  END


  Mrv1652304292207132D          

 67 75  0  0  1  0            999 V2000
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6386    0.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1853    0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0920    1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5617    0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6817   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.5463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6670    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5863    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    1.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3617    0.3166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3137   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5381    0.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9084   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    1.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.4604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9327    0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.2456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1266    1.2936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5800    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    0.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8569   -0.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4866   -0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    0.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1338   -0.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508    0.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8744    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9677    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    2.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    2.0308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3205    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4139    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    4.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3308    4.8838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1544    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    5.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2478    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    5.5252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6006    6.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    4.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    2.6721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7667    3.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  6  0  0  0
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 40 50  1  0  0  0  0
 38 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 55 63  1  0  0  0  0
 53 64  1  0  0  0  0
 64 65  1  1  0  0  0
 65 66  1  0  0  0  0
 64 67  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-35(52)33(50)32(49)28(15-45)57-40)36(53)37(29(16-46)58-41)59-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44+/m0/s1

> <INCHI_KEY>
KCJCMMKXYAIXFR-QMILVOOLSA-N

> <FORMULA>
C44H72O17

> <MOLECULAR_WEIGHT>
873.043

> <EXACT_MASS>
872.476950858

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.10419510471753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.6507129403333375

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.378188564029685

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.887982189804497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981378282222148

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
210.69330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       5.946   0.502   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       9.505   3.683   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      10.382   1.335   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       4.319  -0.946   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.717   1.967   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       1.489   3.433   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.432   2.325   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.970   2.415   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.353   1.217   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.200  -0.069   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.508  -1.445   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.737   0.020   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.583  -1.266   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.428   1.396   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.966   1.486   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.582   2.683   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.273   4.059   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.427   5.346   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.045   2.594   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.661   3.791   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.198   3.880   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.815   5.077   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.506   6.454   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.660   7.740   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.351   9.117   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.888   9.206   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.505  10.403   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.196  11.779   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.967  10.314   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.121  11.600   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.276   8.938   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.122   7.651   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.277   4.988   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.431   6.275   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.106   6.185   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.586   3.612   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   24                                             
CONECT    3    2    4    5   20                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   12    6                                                       
CONECT   20    3   21   25   26                                             
CONECT   21   20   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    2                                                       
CONECT   25   20                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33   34                                             
CONECT   29   28   21   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   35                                                       
CONECT   33   28                                                            
CONECT   34   28   35                                                       
CONECT   35   34   32   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   67                                                  
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   50                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   40                                                       
CONECT   51   38   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   64                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   63                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   55                                                       
CONECT   64   53   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   64   37                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  150    0
END

View in JSmol

Synonyms

Value	Source
[(25S)-5b-Spirostane-3b-yl]2-O-b-D-glucopyranosyl-4-O-b-D-xylopyranosyl-b-D-glucopyranoside	Generator
[(25S)-5Β-spirostane-3β-yl]2-O-β-D-glucopyranosyl-4-O-β-D-xylopyranosyl-β-D-glucopyranoside	Generator

Chemical Formula

C₄₄H₇₂O₁₇

Average Mass

873.0430 Da

Monoisotopic Mass

872.47695 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-35(52)33(50)32(49)28(15-45)57-40)36(53)37(29(16-46)58-41)59-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44+/m0/s1

InChI Key

KCJCMMKXYAIXFR-QMILVOOLSA-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
Asparagus acutifolius	LOTUS Database	35616633
Asparagus officinalis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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
logP	0.37	ALOGPS
logP	0.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	210.69 m³·mol⁻¹	ChemAxon
Polarizability	95.1 Å³	ChemAxon
Number of Rings	9	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

C00053945

Chemspider ID

103884184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101591768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for AS 1 (NP0084504)

MOL for NP0084504 (AS 1)

3D MOL for NP0084504 (AS 1)

3D SDF for NP0084504 (AS 1)

3D-SDF for NP0084504 (AS 1)

PDB for NP0084504 (AS 1)

3D PDB for NP0084504 (AS 1)

SMILES for NP0084504 (AS 1)

INCHI for NP0084504 (AS 1)

Structure for NP0084504 (AS 1)

3D Structure for NP0084504 (AS 1)