NP-MRD: Showing NP-Card for Rubiarboside A (NP0080866)

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Record Information

Version

2.0

Created at

2022-04-29 01:50:59 UTC

Updated at

2022-04-29 01:50:59 UTC

NP-MRD ID

NP0080866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubiarboside A

Description

(1S,2S,5S,6S,8R,9S,10R,14S,16R,17R,19S,21S)-8,21-dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-en-16-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Rubiarboside A is found in Panax japonicus , Panax pseudo-ginseng var.japonicus and Rubia yunnanensis. Based on a literature review very few articles have been published on (1S,2S,5S,6S,8R,9S,10R,14S,16R,17R,19S,21S)-8,21-dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-en-16-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203512D          

 48 53  0  0  1  0            999 V2000
    6.1403    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2623   -0.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1979    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3643    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1378   -0.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8093   -1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2912    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1161    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    1.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.3333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9136   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1401   -1.7746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5634   -1.0665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1618   -0.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5851    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -3.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 33 36  1  6  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 38 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 15 42  1  1  0  0  0
  8 43  1  6  0  0  0
  7 44  1  1  0  0  0
  3 45  1  1  0  0  0
  2 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -4.5288   -4.4427   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -3.1325   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -2.5864   -2.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -2.4963   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -1.2528   -0.4312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6706   -1.4680    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.2711   -0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6450   -0.4152   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.2962    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -1.3180    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.1846    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -0.6596    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8607   -1.5355   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -0.6635    0.8633 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.8939    1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0437   -2.1100    2.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   -1.4948    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551   -0.0331    0.6535 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0467    0.4526    0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8829   -0.1589   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710    1.9570    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.1263   -0.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8418   -1.1975   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    1.1059   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    1.2512   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.7837    0.3482 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3042    1.7081    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.9506    0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6798    1.9907    1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5213    3.2202    0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.5945    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    1.0238    0.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9413    1.0071    0.5761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2142    1.4471    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    2.1392   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -0.2271    0.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9700    0.1181   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -0.2497    0.6264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8300   -1.1054   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437   -0.5363   -1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3672   -0.9300   -2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215   -0.3380   -3.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4392    0.9459   -1.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4208    1.3069   -2.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9475    1.3059    0.0794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1984    2.6682    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9160    0.8833    1.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6643    0.3889    2.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884   -4.5184   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -5.2699   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -4.6986   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -0.8537   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -1.4095    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -2.3779    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.2799   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -1.4514   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -0.2801   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -2.1798    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -2.1348    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -0.4113    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -2.0859   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -2.3803   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -1.0346   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    0.0305    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -2.8205    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.2308    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -2.1418    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.4588    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287    0.5343    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6963    0.3222    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7688    0.2801   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735    0.0864   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969   -1.2705   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343    2.3415    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624    2.2514   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421    2.4846    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -0.9962   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -1.1641   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -2.2065   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    1.1230   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    2.0068   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    2.3729   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    0.9180   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.9641    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.4930    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    2.7147    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.3018   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    2.1361    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    3.0152   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    0.7243    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    2.4595    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    1.7349   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    2.5468    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    1.0606    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    0.9859    2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    2.9805   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    1.7860   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    2.4907    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -0.7262    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351   -0.7841    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2577   -0.9794   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.5748   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804   -2.0122   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    0.4929   -3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5338    1.5262   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1557    1.8258   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9140    0.7639    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    2.8806    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3609    1.7441    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378   -0.3325    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
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 38100  1  1
 40101  1  6
 41102  1  0
 41103  1  0
 42104  1  0
 43105  1  6
 44106  1  0
 45107  1  1
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 47109  1  1
 48110  1  0
  5 52  1  6
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 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652304292203512D          

 48 53  0  0  1  0            999 V2000
    6.1403    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2623   -0.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1979    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3643    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5908    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1378   -0.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8093   -1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2912    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1161    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    1.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.3333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9136   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1401   -1.7746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5634   -1.0665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1618   -0.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5851    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -3.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 33 36  1  6  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 38 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 15 42  1  1  0  0  0
  8 43  1  6  0  0  0
  7 44  1  1  0  0  0
  3 45  1  1  0  0  0
  2 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O10/c1-18(2)21-14-23(42)31-35(21,6)12-13-37(8)27-20(10-11-38(31,37)9)36(7)16-24(46-19(3)40)32(34(4,5)26(36)15-22(27)41)48-33-30(45)29(44)28(43)25(17-39)47-33/h10,18,21-33,39,41-45H,11-17H2,1-9H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,35-,36+,37-,38+/m0/s1

> <INCHI_KEY>
IIEZTQGGXCNWOJ-BXQJVNNPSA-N

> <FORMULA>
C38H62O10

> <MOLECULAR_WEIGHT>
678.904

> <EXACT_MASS>
678.434298196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.32071669019615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,8R,9S,10R,14S,16R,17R,19S,21S)-8,21-dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-16-yl acetate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.3679693743333323

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200034867785163

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210419192669717

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15719512379468814

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
178.09210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,8R,9S,10R,14S,16R,17R,19S,21S)-8,21-dihydroxy-6-isopropyl-2,5,10,14,18,18-hexamethyl-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-16-yl acetate

> <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      11.462   1.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.324  -0.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.823  -0.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.033   0.887   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.046   2.047   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.703   3.548   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.493   0.864   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.743  -0.482   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.534  -1.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.073  -1.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.204  -0.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.413   0.817   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.163   2.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.703   2.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.124  -0.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.914  -1.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.454  -1.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.244  -3.172   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.584  -0.575   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.543   2.092   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.083   2.115   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.247   3.414   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.787   3.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.536   2.045   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.577   4.712   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.746   0.723   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.496  -0.622   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.705  -1.944   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.455  -3.289   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.995  -3.313   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.785  -1.991   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.035  -0.645   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.826   0.676   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.325  -2.014   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.744  -4.658   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.665  -4.611   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.414  -5.956   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.709  -1.411   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.554  -2.115   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.623   2.139   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.994  -1.827   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.243   2.209   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.747  -1.667   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.484  -1.105   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.941  -0.606   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.187  -2.616   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   46                                                  
CONECT    3    2    4   10   45                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
CONECT    7    4    8   14   44                                             
CONECT    8    7    9   11   43                                             
CONECT    9    8   10                                                       
CONECT   10    9    3                                                       
CONECT   11    8   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23   42                                             
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   40   41                                             
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   15                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   31   39                                                       
CONECT   39   38                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   15                                                            
CONECT   43    8                                                            
CONECT   44    7                                                            
CONECT   45    3                                                            
CONECT   46    2   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,8R,9S,10R,14S,16R,17R,19S,21S)-8,21-Dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0,.0,.0,]henicos-12-en-16-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₂O₁₀

Average Mass

678.9040 Da

Monoisotopic Mass

678.43430 Da

IUPAC Name

Traditional Name

(1S,2S,5S,6S,8R,9S,10R,14S,16R,17R,19S,21S)-8,21-dihydroxy-6-isopropyl-2,5,10,14,18,18-hexamethyl-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-16-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O

InChI Identifier

InChI=1S/C38H62O10/c1-18(2)21-14-23(42)31-35(21,6)12-13-37(8)27-20(10-11-38(31,37)9)36(7)16-24(46-19(3)40)32(34(4,5)26(36)15-22(27)41)48-33-30(45)29(44)28(43)25(17-39)47-33/h10,18,21-33,39,41-45H,11-17H2,1-9H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,35-,36+,37-,38+/m0/s1

InChI Key

IIEZTQGGXCNWOJ-BXQJVNNPSA-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
Panax Japonicus	Plant	KNApSAcK
Panax pseudo-ginseng var.japonicus	Plant	KNApSAcK
Rubia yunnanensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
1-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
Steroid
Delta-5-steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	3.13	ALOGPS
logP	2.37	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	178.09 m³·mol⁻¹	ChemAxon
Polarizability	76.32 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

162907329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rubiarboside A (NP0080866)

MOL for NP0080866 (Rubiarboside A)

3D MOL for NP0080866 (Rubiarboside A)

3D SDF for NP0080866 (Rubiarboside A)

3D-SDF for NP0080866 (Rubiarboside A)

PDB for NP0080866 (Rubiarboside A)

3D PDB for NP0080866 (Rubiarboside A)

SMILES for NP0080866 (Rubiarboside A)

INCHI for NP0080866 (Rubiarboside A)

Structure for NP0080866 (Rubiarboside A)

3D Structure for NP0080866 (Rubiarboside A)