NP-MRD: Showing NP-Card for (-)-Ilekudinoside R (NP0078512)

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Record Information

Version

2.0

Created at

2022-04-28 23:35:03 UTC

Updated at

2022-04-28 23:35:03 UTC

NP-MRD ID

NP0078512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Ilekudinoside R

Description

(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-17-en-22-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (-)-Ilekudinoside R is found in Ilex kudingcha. Based on a literature review very few articles have been published on (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-17-en-22-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201352D          

 54 61  0  0  1  0            999 V2000
    2.1559    0.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4579   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3054   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.3861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9954   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.4518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -1.3619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9568   -0.6333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5194    0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    0.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2574    0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -0.6042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2188   -1.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8318   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   -0.5459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9928    0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2548   -0.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418    0.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2043    0.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158    1.6690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8533    0.9695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4663    0.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9038   -0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.4294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1657   -1.1289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9902   -1.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3772   -0.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9397    0.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1153    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2017   -0.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277   -1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7787   -1.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6778    0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029    2.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7579   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    1.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  1  0  0  0
  4 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
  3 18  1  0  0  0  0
 18 19  1  6  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  6  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
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 39 43  1  6  0  0  0
 38 44  1  1  0  0  0
 37 45  1  1  0  0  0
 33 46  1  6  0  0  0
 32 47  1  6  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 20 50  1  6  0  0  0
 15 51  1  6  0  0  0
  4 52  1  1  0  0  0
  1 53  1  0  0  0  0
  1 54  1  1  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
   -6.1100   -2.3167   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8396   -1.1453   -2.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.7857    0.2347   -0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4250    1.5056   -0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    1.4714    0.7775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3109    2.2457    0.4615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2094    1.8117    1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.5872    0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0036    2.6106    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    2.1657    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.8074    0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6831    1.0043    2.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -0.1505    0.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1029   -1.5475    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -1.9791    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.9639    0.5129 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2605   -1.3119    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.4559    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2081    1.2532    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    1.1674    0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3956    1.3929    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -0.1805   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094   -0.4749   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    0.3433   -0.5377 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4212    1.7067   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487    0.3806   -1.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061   -0.5983   -0.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5767   -3.5735    0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386   -1.5529    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.1759    0.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4167   -0.5511   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -0.4679    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    3.5602    0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    3.5354    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    2.7545    2.9520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0160    1.8280    3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    2.1410    1.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0997    1.1317    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2698    0.0727   -0.5664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4691   -1.0382    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4600    2.0192   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    2.9529    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    0.1350    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.6882    2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.5886    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.2124   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -2.2246    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.6797    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -2.2897   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -2.9159    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -1.1184    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.4395    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -0.9428    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.7804   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    2.3447    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.9255    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    1.9893   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    2.3428    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    2.0281    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    2.4112   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4037    2.0057   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    0.7502   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1037   -0.6241    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699    0.9085    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4255   -2.2738   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -0.7858   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163   -1.5902   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -3.0709   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134   -3.7640   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -2.4470   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -3.0486    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -3.1290   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -1.3045   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.7417   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.3528   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50114  1  0
 51115  1  6
 52116  1  0
 53117  1  1
 54118  1  0
M  END


  Mrv1652304292201352D          

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    9.4158    1.6690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8533    0.9695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4663    0.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9038   -0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1657   -1.1289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9902   -1.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3772   -0.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1153    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2017   -0.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277   -1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7787   -1.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6778    0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029    2.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7579   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1828   -2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    1.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
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 16 20  1  0  0  0  0
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 15 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  6  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
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 39 43  1  6  0  0  0
 38 44  1  1  0  0  0
 37 45  1  1  0  0  0
 33 46  1  6  0  0  0
 32 47  1  6  0  0  0
 24 48  1  0  0  0  0
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 20 50  1  6  0  0  0
 15 51  1  6  0  0  0
  4 52  1  1  0  0  0
  1 53  1  0  0  0  0
  1 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0078512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C[C@@H](O)C3=C5[C@](C)(O)[C@]6(C)CC[C@@]5(CC[C@@]43C)C(=O)O6)C2(C)C)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-19-26(44)28(46)29(47)32(51-19)53-30-27(45)21(43)18-50-33(30)52-24-10-11-36(4)22(35(24,2)3)9-12-37(5)23(36)17-20(42)25-31-40(8,49)39(7)14-16-41(31,34(48)54-39)15-13-38(25,37)6/h19-24,26-30,32-33,42-47,49H,9-18H2,1-8H3/t19-,20+,21-,22-,23+,24-,26-,27-,28+,29+,30+,32-,33-,36-,37+,38+,39-,40-,41+/m0/s1

> <INCHI_KEY>
SJXTZRXLMREHNE-FRYXVPRBSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.95

> <EXACT_MASS>
764.434692121

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.88000445265644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.788781730000001

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687953183103453

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09466881092664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.992426105625162

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
191.8313000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

> <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       4.024   0.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.588  -1.158   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.175  -1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.991  -2.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.170  -3.975   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.628  -3.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.616  -2.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.858  -2.280   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.829  -3.426   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.381  -0.625   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.310   0.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.061  -0.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.662  -1.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.715   2.263   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.530  -2.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.253  -1.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.436   0.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.897   0.069   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.081   1.375   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.792  -1.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.608  -2.433   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.886  -3.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.347  -3.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.147  -2.379   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.870  -1.019   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.053   0.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.514   0.232   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.409  -0.965   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.131   0.395   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.315   1.701   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.037   3.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.576   3.115   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.393   1.810   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.670   0.450   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.487  -0.856   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.026  -0.802   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.843  -2.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.382  -2.053   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.104  -0.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.288   0.613   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.748   0.558   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      23.010   1.973   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.643  -0.638   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      23.198  -3.359   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.120  -3.467   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      19.932   1.864   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.299   4.475   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.255  -3.915   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.481  -3.149   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.975   0.178   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.808  -3.902   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.328  -4.099   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.466   1.015   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.389   1.970   0.000  0.00  0.00           O+0
CONECT    1    2   11   53   54                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   15   52                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8   13                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    1   12   14                                             
CONECT   12   11   13                                                       
CONECT   13   12    7                                                       
CONECT   14   11                                                            
CONECT   15    4   16   23   51                                             
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17    3   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   27   50                                             
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   15                                                       
CONECT   24   21   25   48   49                                             
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   20                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34   46                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   37                                                            
CONECT   46   33                                                            
CONECT   47   32                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   20                                                            
CONECT   51   15                                                            
CONECT   52    4                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₃

Average Mass

764.9500 Da

Monoisotopic Mass

764.43469 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C[C@@H](O)C3=C5[C@](C)(O)[C@]6(C)CC[C@@]5(CC[C@@]43C)C(=O)O6)C2(C)C)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H64O13/c1-19-26(44)28(46)29(47)32(51-19)53-30-27(45)21(43)18-50-33(30)52-24-10-11-36(4)22(35(24,2)3)9-12-37(5)23(36)17-20(42)25-31-40(8,49)39(7)14-16-41(31,34(48)54-39)15-13-38(25,37)6/h19-24,26-30,32-33,42-47,49H,9-18H2,1-8H3/t19-,20+,21-,22-,23+,24-,26-,27-,28+,29+,30+,32-,33-,36-,37+,38+,39-,40-,41+/m0/s1

InChI Key

SJXTZRXLMREHNE-FRYXVPRBSA-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
Ilex kaushue	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.08	ALOGPS
logP	1.79	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	191.83 m³·mol⁻¹	ChemAxon
Polarizability	82.88 Å³	ChemAxon
Number of Rings	8	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

10217017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21593977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Ilekudinoside R (NP0078512)

MOL for NP0078512 ((-)-Ilekudinoside R)

3D MOL for NP0078512 ((-)-Ilekudinoside R)

3D SDF for NP0078512 ((-)-Ilekudinoside R)

3D-SDF for NP0078512 ((-)-Ilekudinoside R)

PDB for NP0078512 ((-)-Ilekudinoside R)

3D PDB for NP0078512 ((-)-Ilekudinoside R)

SMILES for NP0078512 ((-)-Ilekudinoside R)

INCHI for NP0078512 ((-)-Ilekudinoside R)

Structure for NP0078512 ((-)-Ilekudinoside R)

3D Structure for NP0078512 ((-)-Ilekudinoside R)