NP-MRD: Showing NP-Card for (1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one (NP0173259)

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Record Information

Version

2.0

Created at

2022-09-03 10:21:56 UTC

Updated at

2022-09-03 10:21:56 UTC

NP-MRD ID

NP0173259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one

Description

(1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R,20S)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-19-one 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. (1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one is found in Rohdea chinensis. Based on a literature review very few articles have been published on (1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R,20S)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-19-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212212D          

 48 53  0  0  1  0            999 V2000
    1.7004   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9939   -0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1226   -0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9425   -0.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2573   -3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9696    1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2482    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.8033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6725    3.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1060    2.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.5698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1153    1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  1  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 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
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
   -4.8141   -0.4422   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -1.1819    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -2.1425    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -1.8576   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.6065   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3567    0.4741   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -0.9589    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.0893    0.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5630   -0.7575    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.0629    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9180   -0.4864    0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5060   -0.5776    1.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0085    0.4581    2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -0.5384    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368   -0.9060    2.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -0.1047    0.7179 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8798   -1.0444    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860    1.2101    1.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8960    1.1211    2.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136    1.3335    0.1639 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6705    0.4579    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403    1.0179   -1.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9613   -0.1214   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465    1.0197   -1.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6064    0.7723   -2.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    0.0344   -0.5889 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247   -1.3185   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    0.5251   -0.3618 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0899    0.9266   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.2441   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    0.1597   -0.8248 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0592   -1.1182   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    0.4381   -0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5123   -0.3028   -1.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0846    0.6212   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -1.1810    1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -0.3888    1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4517   -0.4177    1.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7476    0.8434    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6379    0.6624   -0.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7397    1.8935   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6307    1.6387   -2.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551    0.2181    0.2771 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3424   -0.9792   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8695    0.0691    1.7798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7639    1.3568    2.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6669   -0.7783    2.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0146   -2.1094    1.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170   -0.5309   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6145    0.2925   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -3.1827    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -2.2293    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -2.7188   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -1.8546   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    1.1109    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.7890    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.7038    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -1.8029    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    1.0963    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -1.5051    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -1.5249    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.1611    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588   -1.7062    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    2.0670    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    1.6858    2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989    2.3612    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209    0.9201    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    1.8685   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -0.2725   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.0675   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    1.5618   -3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -1.3828   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535   -2.0764   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530   -1.5911   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    1.4385    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.2202   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.8840   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    2.2387   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    1.2628   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -1.3304   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.8979   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.9936   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.5375   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.2662   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.2338   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.7957   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.6328   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -2.2650    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -0.8726    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4810   -1.1251    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148   -0.1485   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402    2.0525   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0392    2.7339   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5506    1.5573   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.0067    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7642   -0.4001    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 55  1  0
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 43 95  1  1
 44 96  1  0
 45 97  1  1
 46 98  1  0
 47 99  1  1
 48100  1  0
M  END


  Mrv1652309032212212D          

 48 53  0  0  1  0            999 V2000
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    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9696    1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2482    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.8033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6725    3.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1060    2.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.5698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1153    1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  1  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 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
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0173259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4[C@H](O)C(=O)[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O15/c1-12(11-46-29-25(40)22(37)20(35)17(10-34)47-29)5-8-32(44)13(2)19-16(48-32)9-15-18-14(6-7-30(15,19)3)31(4)26(41)23(38)24(39)28(43)33(31,45)27(42)21(18)36/h13-26,28-29,34-41,43-45H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22-,23+,24-,25+,26+,28-,29+,30-,31-,32+,33-/m0/s1

> <INCHI_KEY>
WIBHYPGBYXGLMP-XYCAPGDOSA-N

> <FORMULA>
C33H52O15

> <MOLECULAR_WEIGHT>
688.764

> <EXACT_MASS>
688.330620974

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.14933210509972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R,20S)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-19-one

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-3.0901226616666673

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.825787062616689

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.302340342691732

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377551722983

> <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996

> <JCHEM_REFRACTIVITY>
162.1448

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R,20S)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       3.174  -2.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.503  -1.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.841  -2.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.850  -3.992   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.290  -6.006   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.055  -0.922   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.117  -0.583   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.029  -1.824   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.559  -1.654   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.147  -6.956   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.495  -0.150   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.157   0.613   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.148   2.153   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.810   2.915   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.801   4.455   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.463   5.218   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.866   4.440   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.131   5.233   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.122   6.773   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.469   4.470   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.798   5.248   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.477   2.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.815   2.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   34                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   26                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   16   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   11   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   10   32   33                                             
CONECT   32   31                                                            
CONECT   33   31    8   34                                                  
CONECT   34   33    5   35                                                  
CONECT   35   34                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₁₅

Average Mass

688.7640 Da

Monoisotopic Mass

688.33062 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4[C@H](O)C(=O)[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H52O15/c1-12(11-46-29-25(40)22(37)20(35)17(10-34)47-29)5-8-32(44)13(2)19-16(48-32)9-15-18-14(6-7-30(15,19)3)31(4)26(41)23(38)24(39)28(43)33(31,45)27(42)21(18)36/h13-26,28-29,34-41,43-45H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22-,23+,24-,25+,26+,28-,29+,30-,31-,32+,33-/m0/s1

InChI Key

WIBHYPGBYXGLMP-XYCAPGDOSA-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
Rohdea chinensis	LOTUS Database	35616633

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
Furostane-skeleton
22-hydroxysteroid
Hydroxysteroid
Oxosteroid
5-hydroxysteroid
2-hydroxysteroid
3-hydroxysteroid
4-hydroxysteroid
1-hydroxysteroid
6-oxosteroid
7-hydroxysteroid
3-beta-hydroxysteroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Cyclitol or derivatives
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Hemiacetal
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	-1.4	ALOGPS
logP	-3.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	267.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.14 m³·mol⁻¹	ChemAxon
Polarizability	71.15 Å³	ChemAxon
Number of Rings	6	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

163032177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one (NP0173259)

MOL for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

3D MOL for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

3D SDF for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

3D-SDF for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

PDB for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

3D PDB for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

SMILES for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

INCHI for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

Structure for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)

3D Structure for NP0173259 ((1s,2s,4s,6r,7s,8r,9s,12s,13s,14s,15s,16s,17s,18r,20s)-6,14,15,16,17,18,20-heptahydroxy-7,9,13-trimethyl-6-[3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-19-one)