NP-MRD: Showing NP-Card for (1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate (NP0282551)

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Record Information

Version

2.0

Created at

2022-09-09 09:25:43 UTC

Updated at

2022-09-09 09:25:43 UTC

NP-MRD ID

NP0282551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate

Description

(1S,2R,4R,5S,6S,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]Henicosan-16-yl 2-methylpropanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate is found in Melia azedarach. Based on a literature review very few articles have been published on (1S,2R,4R,5S,6S,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]Henicosan-16-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211252D          

 53 59  0  0  1  0            999 V2000
    3.2298    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    3.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    4.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9940    0.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0721    0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1273   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.7294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0160    0.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5559    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5403    2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    3.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561    3.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.8528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2981    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4701    2.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1778    0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.1585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1385   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.9171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5045   -1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -3.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4543   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5294   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    1.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4891    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    0.5109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  2  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 53 52  1  6  0  0  0
 51 53  1  0  0  0  0
 42 53  1  0  0  0  0
 32 53  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
    2.9921   -2.8090   -4.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.6354   -3.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -0.7711   -4.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -1.4764   -2.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.3570   -1.7939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8425   -0.9308   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1668   -1.7561   -1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -3.1390   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -4.0513   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -3.6063   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0966    0.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0561   -0.1990    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.8694    2.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    1.3529    1.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0034    0.7817    1.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    1.4559    2.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    2.6587    2.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    0.8598    2.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    1.9184    3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    0.5530    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    1.4126   -0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8009    2.7748   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    0.3699   -1.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6755   -0.6355   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -0.9982   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516   -2.0752   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -0.3470   -2.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.4457   -0.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2853    2.6297    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    2.5761    0.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8217    3.7170    0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6702    1.5179    2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.1343    0.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2231   -1.2006    0.3168 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5175   -1.3876   -3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -2.8306   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    0.0386    0.8389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3731   -0.1462    2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    0.2354    0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4492   -0.4355    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403   -0.1367    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2679   -1.0717    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019   -1.8910    0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387   -1.5624   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.7333    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    2.2305   -0.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2986    1.4955   -0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    1.2658    0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2610   -3.6422   -4.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2858    0.2414   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.6442   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -5.0583   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -3.7787   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8493   -0.9967    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.6330    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.4354    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593   -0.0234    3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    1.9690    4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961    2.8960    2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    1.7735    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    1.2120    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657   -0.5169    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    0.8269    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    3.5394    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    2.6415   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    2.9618   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.7964   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -2.9987   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -2.2884    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -1.8630   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    1.5605   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    2.8077    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    3.5247   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    2.4707   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0067    2.3947    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.6572    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    0.2162   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -2.1225    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -2.3204   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.6544   -3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.9698   -3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    0.7490    2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -0.5460    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -0.9596    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -0.0323   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039    0.6792    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0242   -1.0446    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376   -2.1283   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926    2.1047   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494    2.0453    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    3.3275   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 11 12  1  1
 11  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 21  1  0
 21 22  1  6
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  2  0
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 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 37 42  1  0
 42 43  1  1
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 44 50  1  0
 50 51  1  0
 51 52  1  0
 53 52  1  6
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 45 49  2  0
 49 48  1  0
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 21 14  1  0
 53 32  1  0
 46 45  1  0
 28 11  1  0
 53 42  1  0
 34 11  1  0
 53 51  1  0
 19 66  1  0
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 18 65  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 14 64  1  1
 12 62  1  0
 12 63  1  0
  6 58  1  1
  9 59  1  0
  9 60  1  0
  9 61  1  0
  5 57  1  6
  1 54  1  0
  1 55  1  0
  1 56  1  0
 23 75  1  6
 26 76  1  0
 26 77  1  0
 26 78  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 28 79  1  6
 29 80  1  0
 29 81  1  0
 30 82  1  6
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 37 88  1  6
 40 89  1  0
 40 90  1  0
 40 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  6
 50 99  1  0
 50100  1  0
 51101  1  1
 49 98  1  0
 47 97  1  0
 46 96  1  0
M  END


  Mrv1652309092211252D          

 53 59  0  0  1  0            999 V2000
    3.2298    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    3.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    4.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9940    0.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0721    0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1273   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.7294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0160    0.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5559    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5403    2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    3.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561    3.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.8528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2981    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4701    2.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1778    0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.1585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1385   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.9171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5045   -1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -3.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4543   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5294   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    1.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4891    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    0.5109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  2  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 53 52  1  6  0  0  0
 51 53  1  0  0  0  0
 42 53  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@@H]1OC[C@]23[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@]2(C)[C@H](C[C@@H]3O[C@]123)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O15/c1-16(2)32(45)52-33-34(7)23-13-24(43)36(9)28(37(23,15-47-33)31(51-20(6)42)27(48-17(3)39)30(34)50-19(5)41)26(44)29(49-18(4)40)35(8)22(21-10-11-46-14-21)12-25-38(35,36)53-25/h10-11,14,16,22-25,27-31,33,43H,12-13,15H2,1-9H3/t22-,23+,24+,25+,27-,28+,29+,30+,31+,33+,34-,35+,36-,37+,38+/m1/s1

> <INCHI_KEY>
SLEYQPAPEGEFEM-DHLJEOLKSA-N

> <FORMULA>
C38H48O15

> <MOLECULAR_WEIGHT>
744.787

> <EXACT_MASS>
744.299320846

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.97232187447938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,6S,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}.0^{8,10}]henicosan-16-yl 2-methylpropanoate

> <JCHEM_LOGP>
1.9440316133333313

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.898274787402379

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.538898274532126

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844417310112112

> <JCHEM_POLAR_SURFACE_AREA>
203.69999999999996

> <JCHEM_REFRACTIVITY>
174.9611

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,6S,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}.0^{8,10}]henicosan-16-yl 2-methylpropanoate

> <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       6.029   8.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.450   6.639   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.175   7.706   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.393   4.826   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.754   2.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.589   1.149   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.868   1.849   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.932   0.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.594  -0.383   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.291  -1.289   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.252  -0.241   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.704  -0.754   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.094  -0.090   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.607   1.362   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.230   0.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.655   0.086   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.676  -1.515   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.199   0.623   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.897   2.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.472  -0.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.944   2.751   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.371   3.484   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.492   3.265   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.475   4.739   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.584   6.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.592   7.624   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.118   6.467   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.224   1.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.156   2.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.617   2.370   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.611   4.007   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.896   1.009   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.199   1.864   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.713  -0.296   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.992  -1.656   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.770  -3.072   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.453  -1.712   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.808  -3.485   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.587  -5.017   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.918  -5.929   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.030  -6.532   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.635  -0.407   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.848  -1.867   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.118  -0.141   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.988  -1.212   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.772  -2.737   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.156  -3.413   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.227  -2.307   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.505  -0.946   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.098   1.384   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.286   2.060   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.780   2.435   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.357   0.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   28   34                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22   23   28                                             
CONECT   22   21                                                            
CONECT   23   21    5   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   11   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   53                                             
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44   53                                             
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
CONECT   50   44   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   53                                                       
CONECT   53   52   51   42   32                                             
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4R,5S,6S,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,19,20,21-Tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0,.0,.0,.0,]henicosan-16-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₈H₄₈O₁₅

Average Mass

744.7870 Da

Monoisotopic Mass

744.29932 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H]1OC[C@]23[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@]2(C)[C@H](C[C@@H]3O[C@]123)C1=COC=C1

InChI Identifier

InChI=1S/C38H48O15/c1-16(2)32(45)52-33-34(7)23-13-24(43)36(9)28(37(23,15-47-33)31(51-20(6)42)27(48-17(3)39)30(34)50-19(5)41)26(44)29(49-18(4)40)35(8)22(21-10-11-46-14-21)12-25-38(35,36)53-25/h10-11,14,16,22-25,27-31,33,43H,12-13,15H2,1-9H3/t22-,23+,24+,25+,27-,28+,29+,30+,31+,33+,34-,35+,36-,37+,38+/m1/s1

InChI Key

SLEYQPAPEGEFEM-DHLJEOLKSA-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
17-furanylsteroid skeleton
Steroid ester
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Alpha-acyloxy ketone
Pyran
Oxane
Heteroaromatic compound
Cyclic alcohol
Furan
Carboxylic acid ester
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Oxirane
Ether
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.94	ChemAxon
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	203.7 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	174.96 m³·mol⁻¹	ChemAxon
Polarizability	74.97 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163083113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate (NP0282551)

MOL for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D MOL for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D SDF for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D-SDF for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

PDB for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D PDB for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

SMILES for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

INCHI for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

Structure for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D Structure for NP0282551 ((1s,2r,4r,5s,6r,8s,10r,11s,12s,14r,15r,16s,19r,20s,21r)-4,19,20,21-tetrakis(acetyloxy)-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)