NP-MRD: Showing NP-Card for (3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol (NP0191203)

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Record Information

Version

1.0

Created at

2022-09-04 08:04:20 UTC

Updated at

2022-09-04 08:04:20 UTC

NP-MRD ID

NP0191203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol

Description

(3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol is found in Planchonia careya. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210042D          

 44 49  0  0  1  0            999 V2000
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1875   -7.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -7.9866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7143   -8.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -9.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -7.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2687   -7.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -6.7671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8955   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4517   -5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  6  0  0  0
 29 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    2.8512   -4.9751    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -3.6952    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -4.2572    2.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -3.2006    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -1.9124   -0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0952   -1.2536   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -1.8504   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.3729   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.4073   -0.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1085    0.0254   -0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6135    0.1271   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -1.0804    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -0.5770    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    0.6052    0.9802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6073    0.2352    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384    1.7202    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076    2.4577   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    2.7376    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    1.2581    0.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4070    2.3219   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    1.9292    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    0.6323   -0.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1250    1.0159   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -0.0102    0.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8293   -0.2617    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    0.9027    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    0.1691    0.8571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9445   -0.1758    2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -0.9729   -0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8106   -0.2427   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.6039   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    1.3342   -2.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6982    1.0100   -2.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    2.0725   -1.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5894    1.6898   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    2.8315   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561    3.0658   -0.9988 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4677    2.8755    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    2.7846   -1.7196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2149    3.0807   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -1.6331    0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4336   -0.6242    0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -2.7651    1.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6882   -3.5353    1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4788   -4.6471   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -5.5164    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -4.6115    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -3.4695    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -5.1150    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8235   -4.0492   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -2.2372   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -2.7519   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7416    0.0534   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.0178   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.7943   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -1.5754   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.8975    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -0.4028    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4685   -1.4063    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671    0.8630    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5898    2.7917   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8973    1.9785    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    1.2003   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8905    0.0641    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.2869    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.4097    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    1.4317   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    1.6884    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9915    0.2280   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    1.1166   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    2.5554   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2507    0.9404   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    3.5727   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    4.1104   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    1.9581    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    3.4229   -2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    3.9418   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -1.9919   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.9857    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -2.3928    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -4.1312    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 29 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 29  5  1  0
 39 32  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  1
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  1
 15 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  1
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  1
 28 87  1  0
 30 88  1  0
 30 89  1  0
 32 90  1  6
 34 91  1  6
 35 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  1
 38 96  1  0
 39 97  1  6
 40 98  1  0
 41 99  1  6
 42100  1  0
 43101  1  1
 44102  1  0
M  END


  Mrv1652309042210042D          

 44 49  0  0  1  0            999 V2000
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1875   -7.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -7.9866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7143   -8.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -9.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -7.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2687   -7.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -6.7671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8955   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4517   -5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  6  0  0  0
 29 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0191203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-30(2)14-19-18-8-9-22-32(5)12-11-23(37)31(3,4)21(32)10-13-33(22,6)34(18,7)15-24(38)35(19,28(42)27(30)41)17-43-29-26(40)25(39)20(16-36)44-29/h8,19-29,36-42H,9-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,25-,26-,27-,28-,29+,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
OCTCQOBNUIMMMN-MGUQSTJXSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
69.96020814669261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol

> <JCHEM_LOGP>
1.6012506929999986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.242931436159726

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.240283915977322

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349864682485423

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
164.37130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.350 -13.878   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.494 -14.908   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.333 -16.440   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.073 -17.066   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.828 -14.138   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.235 -14.765   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.508 -12.632   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.538 -11.488   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.843 -10.430   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   43                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   12   19                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    9   23   24                                             
CONECT   23   22                                                            
CONECT   24   22    6   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    5   30   41                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39                                                            
CONECT   41   29   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₉

Average Mass

622.8400 Da

Monoisotopic Mass

622.40808 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C35H58O9/c1-30(2)14-19-18-8-9-22-32(5)12-11-23(37)31(3,4)21(32)10-13-33(22,6)34(18,7)15-24(38)35(19,28(42)27(30)41)17-43-29-26(40)25(39)20(16-36)44-29/h8,19-29,36-42H,9-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,25-,26-,27-,28-,29+,32-,33+,34+,35-/m0/s1

InChI Key

OCTCQOBNUIMMMN-MGUQSTJXSA-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
Planchonia careya	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	1.6	ChemAxon
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	164.37 m³·mol⁻¹	ChemAxon
Polarizability	69.96 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	No	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

163189963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
LOTUS database [Link]

Showing NP-Card for (3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol (NP0191203)

MOL for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

3D MOL for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

3D SDF for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

3D-SDF for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

PDB for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

3D PDB for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

SMILES for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

INCHI for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

Structure for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)

3D Structure for NP0191203 ((3r,4r,4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-4a-({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol)