NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0282764)

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Record Information

Version

2.0

Created at

2022-09-09 09:43:59 UTC

Updated at

2022-09-09 09:43:59 UTC

NP-MRD ID

NP0282764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

Rosamultin 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. (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Acaena magellanica, Agrimonia pilosa, Anchusa azurea, Anchusa strigosa, Diospyros kaki, Photinia serratifolia, Potentilla erecta, Rosa laevigata, Rosa rugosa, Rubus ellipticus, Sanguisorba alpina, Sanguisorba officinalis and Tragopogon pratensis. (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate was first documented in 2009 (PMID: 19420791). Based on a literature review a significant number of articles have been published on Rosamultin (PMID: 30445715) (PMID: 28868863) (PMID: 32318240) (PMID: 32298737) (PMID: 34533242) (PMID: 32598190).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211442D          

 46 51  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   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
    1.1270   -6.6809    0.0000 O   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
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    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
    2.7770   -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
    2.3645   -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  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   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
    6.8522   -5.5341    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
    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  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 24  1  1  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -1.9521   -5.5264   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -4.0452    0.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3111   -3.7055   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -2.7368   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -1.4729   -1.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5422   -0.7837   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -1.1627   -1.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    0.3613   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    1.0393    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5914    2.3531   -0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216    2.7440    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1997    4.0491   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456    4.3532   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    2.8748    1.5216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4942    2.2037    1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    2.3829    2.4363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2735    3.3937    2.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    1.1146    1.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2220    0.0085    2.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.5248   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.3648   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -0.3978   -1.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8425   -1.4650   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -0.8690   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -0.3913    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    0.6255    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.2983    0.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4831    0.9300    0.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4630    2.4165    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    0.3793    2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    0.5166    2.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4243   -0.1266    3.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -0.0914    1.4982 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4913    0.1390    1.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.6063    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883   -0.1805   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605    1.9988    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    0.3817   -0.1814 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1879    0.6961   -1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -0.1060   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    0.3943   -1.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5076    1.8003   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -1.8378   -0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0190   -3.2667   -0.0961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3589   -3.3897    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -3.9128   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -5.7442   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -6.1656   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -5.8566    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -3.8676    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -4.6495   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -3.2710   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -2.4474   -2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -3.1737   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    0.5299    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262    1.9233   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    4.8529   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048    3.9447   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1157    3.5828   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441    3.9614    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664    2.7227    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    2.1369    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    4.2835    2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    1.1037    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.3071    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    0.2291   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -1.0867   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    0.9121   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.1103   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.9133   -3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -2.0022   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -2.1756   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179   -0.7197    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.6606    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.5269    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.8131    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    2.7387    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    2.9811    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    2.7618    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.6466    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    1.0850    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    1.5978    2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.4279    4.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.1501    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253    0.8638    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    0.4626   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   -0.3009   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -1.1160   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913    1.9227    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    2.4793   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    2.5996    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.7497   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712    1.7294   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    0.1943   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -0.0040   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.1195   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    1.7190   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    2.4851   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    2.2431   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.7207    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -4.4292    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -2.7607    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -3.0399    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -4.5891   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  1
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  6  8  1  0
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  9 10  1  0
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 11 12  1  0
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 44  2  1  0
 18  9  1  0
 43  5  1  0
 41 22  1  0
 41 27  1  0
 38 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  1
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
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 29 79  1  0
 30 80  1  0
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 36 86  1  0
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 37 91  1  0
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 40 96  1  0
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 42 98  1  0
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 43100  1  1
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
  9 55  1  6
 11 56  1  6
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  1
 15 61  1  0
 16 62  1  1
 17 63  1  0
 18 64  1  1
 19 65  1  0
M  END


  Mrv1652309092211442D          

 46 51  0  0  1  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   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
    1.1270   -6.6809    0.0000 O   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
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    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
    2.7770   -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
    2.3645   -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  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   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
    6.8522   -5.5341    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
    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  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8266   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 24  1  1  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0282764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
MLKQAGPAYHTNQQ-BRDPIYJESA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21245853898026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,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-4a-carboxylate

> <JCHEM_LOGP>
2.001580214333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.058478901625712

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178050822229903

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801758814

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
169.09580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   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      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.596 -15.138   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -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       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.410  -6.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.157  -5.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   43                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   41                                             
CONECT   23   22                                                            
CONECT   24   22   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29   30   38                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   28   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   27   22   42                                             
CONECT   42   41                                                            
CONECT   43   24    5   44                                                  
CONECT   44   43    2   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1

InChI Key

MLKQAGPAYHTNQQ-BRDPIYJESA-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
Acaena magellanica	LOTUS Database	35616633
Agrimonia pilosa	LOTUS Database	35616633
Anchusa azurea	LOTUS Database	35616633
Anchusa strigosa	LOTUS Database	35616633
Diospyros kaki	LOTUS Database	35616633
Photinia serratifolia	LOTUS Database	35616633
Potentilla erecta	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rosa rugosa	LOTUS Database	35616633
Rubus ellipticus	LOTUS Database	35616633
Sanguisorba alpina	LOTUS Database	35616633
Sanguisorba officinalis	LOTUS Database	35616633
Tragopogon pratensis	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
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary 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

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

19985275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21122581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu C, Yao M, Li W, Cui B, Dong H, Ren Y, Yang C, Gan C: Simultaneous Determination and Pharmacokinetics Study of Six Triterpenes in Rat Plasma by UHPLC-MS/MS after Oral Administration of Sanguisorba officinalis L. Extract. Molecules. 2018 Nov 15;23(11). pii: molecules23112980. doi: 10.3390/molecules23112980. [PubMed:30445715 ]
Li QJ, Nan Y, Qin JJ, Yang Y, Hao XJ, Yang XS: [Chemical constituents from medical and edible plants of Rosa roxburghii]. Zhongguo Zhong Yao Za Zhi. 2016 Feb;41(3):451-455. doi: 10.4268/cjcmm20160316. [PubMed:28868863 ]
Shi C, Zhan L, Wu Y, Li Z, Li J, Li Y, Wei J, Zhang Y, Li L: Kaji-Ichigoside F1 and Rosamultin Protect Vascular Endothelial Cells against Hypoxia-Induced Apoptosis via the PI3K/AKT or ERK1/2 Signaling Pathway. Oxid Med Cell Longev. 2020 Apr 12;2020:6837982. doi: 10.1155/2020/6837982. eCollection 2020. [PubMed:32318240 ]
Shi C, Li Z, Wu Y, Li X, Li Y, Wei J, Li J, Zhang Y, Li L: Euscaphic acid and Tormentic acid protect vascular endothelial cells against hypoxia-induced apoptosis via PI3K/AKT or ERK 1/2 signaling pathway. Life Sci. 2020 Jul 1;252:117666. doi: 10.1016/j.lfs.2020.117666. Epub 2020 Apr 13. [PubMed:32298737 ]
Chen G, Wang ZQ, Jia JM: Three minor novel triterpenoids from the leaves of Diospyros kaki. Chem Pharm Bull (Tokyo). 2009 May;57(5):532-5. doi: 10.1248/cpb.57.532. [PubMed:19420791 ]
He L, Liu N, Wang K, Zhang L, Li D, Wang Z, Xu G, Liu Y, Xu Q: Rosamultin from Potentilla anserine L. exhibits nephroprotection and antioxidant activity by regulating the reactive oxygen species/C/EBP homologous protein signaling pathway. Phytother Res. 2021 Nov;35(11):6343-6358. doi: 10.1002/ptr.7285. Epub 2021 Sep 17. [PubMed:34533242 ]
Wang XM, Liu H, Li JY, Wei JX, Li X, Zhang YL, Li LZ, Zhang XZ: Rosamultin Attenuates Acute Hypobaric Hypoxia-Induced Bone Injuries by Regulation of Sclerostin and Its Downstream Signals. High Alt Med Biol. 2020 Sep;21(3):273-286. doi: 10.1089/ham.2019.0113. Epub 2020 Jun 25. [PubMed:32598190 ]
Liu Q, Wang Y: Determination of rosamultin in rat plasma by LC-MS/MS and its application to a pharmacokinetic study. Biomed Chromatogr. 2020 Feb;34(2):e4728. doi: 10.1002/bmc.4728. Epub 2019 Dec 29. [PubMed:31657468 ]
Zhang L, Liu Y, Li JY, Li LZ, Zhang YL, Gong HY, Cui Y: Protective Effect of Rosamultin against H(2)O(2)-Induced Oxidative Stress and Apoptosis in H9c2 Cardiomyocytes. Oxid Med Cell Longev. 2018 Jul 16;2018:8415610. doi: 10.1155/2018/8415610. eCollection 2018. [PubMed:30116494 ]
An HJ, Kim IT, Park HJ, Kim HM, Choi JH, Lee KT: Tormentic acid, a triterpenoid saponin, isolated from Rosa rugosa, inhibited LPS-induced iNOS, COX-2, and TNF-alpha expression through inactivation of the nuclear factor-kappab pathway in RAW 264.7 macrophages. Int Immunopharmacol. 2011 Apr;11(4):504-10. doi: 10.1016/j.intimp.2011.01.002. Epub 2011 Jan 13. [PubMed:21237302 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0282764)

MOL for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0282764 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,2r,4as,6as,6br,8ar,10r,11r,12ar,12br,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)