NP-MRD: Showing NP-Card for methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate (NP0307948)

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Record Information

Version

2.0

Created at

2022-09-11 01:25:28 UTC

Updated at

2022-09-11 01:25:28 UTC

NP-MRD ID

NP0307948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate

Description

Methyl (1S,2S,4R,6R,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadecane-15-carboxylate 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. methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate is found in Turraea nilotica. Based on a literature review very few articles have been published on methyl (1S,2S,4R,6R,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadecane-15-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203252D          

 54 59  0  0  1  0            999 V2000
    1.7162    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    3.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8373    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6495    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -1.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7431   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3547   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6017    1.7357    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  9  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  2  0  0  0  0
 47 53  1  0  0  0  0
  8 53  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -6.8110    3.1521    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788    2.4088    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    2.3124   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    2.9356   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    1.5791   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    1.4675   -2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    0.9683   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    0.2594   -0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0804    0.9865   -0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0864    2.2772   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    3.4115   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    4.7503   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    3.2566    1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.1252   -0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4061    0.8411   -0.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5614    1.7951   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.4611    0.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8811    0.3627    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.3004    2.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.8658    3.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.2449    3.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    2.2016    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    1.4515   -0.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2910    1.2670    0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    1.8286    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5420    1.5422    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289    2.5532   -0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.1861   -0.7176 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5105    0.1731   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.9112   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -1.9212    0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -0.8099    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797   -1.8114    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -0.2439   -0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2902   -1.1796   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -1.8903   -1.6857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1921   -2.5269   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -3.8717   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -4.3930    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -4.6455   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.9217   -1.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2915   -0.3879   -3.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.7684   -1.2536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1838   -2.0407   -2.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339   -3.0193   -1.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9496   -3.3646   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -1.9712   -0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5136   -2.1004    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335   -1.3270    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -1.8091    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6161   -2.8270    2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -3.0394    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -1.1682   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8623   -1.4310    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659    2.3975    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3843    3.6794    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849    3.8658    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    1.9529    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6105    2.6969   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874    4.0438   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4035    2.6359   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    0.2721   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    1.1479    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    4.9624   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    4.8042   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    5.5507    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.5235    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    2.3606   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    2.5690   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    1.3162   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    2.1392    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -1.7726    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -0.6170    4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.9704    4.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    2.4215    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    3.1910    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    2.1357   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    0.7802    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109    1.3137    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    2.4930    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.8323   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    0.9237   -2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    0.5045   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -2.8060    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -1.5455    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.7782    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.8678    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.7840   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -1.9830   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -2.6332   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -3.6344    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -5.3426    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -4.4404    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5462    0.6657   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -0.5862   -3.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -3.8947   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -3.7724    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -4.0159   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -1.6098   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.4748    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014   -1.4107    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -3.8514    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -1.8256    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -2.2172    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.5627    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 30  1  0
 30 31  2  0
 28 30  1  1
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 23 22  1  0
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 17 18  1  0
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 41 14  1  0
 14  9  1  0
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  5  6  2  0
  5  3  1  0
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  2  1  1  0
  8 53  1  0
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  4 60  1  0
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 54104  1  0
 54105  1  0
 54106  1  0
 47100  1  6
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 45 97  1  6
 52103  1  0
 50102  1  0
 49101  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
M  END


  Mrv1652309112203252D          

 54 59  0  0  1  0            999 V2000
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    1.9965    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2131    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0889    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -1.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7431   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3547   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6017    1.7357    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  9  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  2  0  0  0  0
 47 53  1  0  0  0  0
  8 53  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0307948

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O14/c1-12-19(2)34(45)53-33-31(52-23(6)44)32-36(7)26(37(8,35(46)47-11)28(50-21(4)42)17-27(36)49-20(3)41)16-29(51-22(5)43)39(32,10)40-30(54-40)15-25(38(33,40)9)24-13-14-48-18-24/h12-14,18,25-33H,15-17H2,1-11H3/b19-12+/t25-,26+,27-,28+,29+,30+,31+,32+,33-,36+,37-,38+,39+,40+/m0/s1

> <INCHI_KEY>
SQHYWHKYDBTNLN-HBZPZHRYSA-N

> <FORMULA>
C40H52O14

> <MOLECULAR_WEIGHT>
756.842

> <EXACT_MASS>
756.335706354

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.15597447390005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2S,4R,6R,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecane-15-carboxylate

> <JCHEM_LOGP>
3.6749133909999987

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8586975191599193

> <JCHEM_POLAR_SURFACE_AREA>
183.46999999999997

> <JCHEM_REFRACTIVITY>
185.55249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,4R,6R,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecane-15-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.203   9.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.727   8.283   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.734   7.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.218   7.377   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.616   5.534   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.650   6.028   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.264   4.480   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.296   3.938   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.773   5.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.257   5.657   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.766   6.564   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.812   3.667   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.805   4.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.282   6.292   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.321   4.573   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.883   1.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.399   1.134   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.360   2.854   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.852  -2.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.714  -1.452   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.049  -0.685   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.710  -2.992   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.042  -3.765   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.888  -3.939   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.404  -4.210   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.895  -5.117   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.254  -1.292   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.529  -1.120   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.229   2.970   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.752   4.418   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.536   5.364   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.261   4.499   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.123   3.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   53                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   41                                                  
CONECT   15   14   16   17   34                                             
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   28   15   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   14   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44   45   53                                             
CONECT   44   43   45                                                       
CONECT   45   44   43   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48                                                       
CONECT   53   47    8   43   54                                             
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,2S,4R,6R,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0,.0,.0,]octadecane-15-carboxylic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₄

Average Mass

756.8420 Da

Monoisotopic Mass

756.33571 Da

IUPAC Name

methyl (1S,2S,4R,6R,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecane-15-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H52O14/c1-12-19(2)34(45)53-33-31(52-23(6)44)32-36(7)26(37(8,35(46)47-11)28(50-21(4)42)17-27(36)49-20(3)41)16-29(51-22(5)43)39(32,10)40-30(54-40)15-25(38(33,40)9)24-13-14-48-18-24/h12-14,18,25-33H,15-17H2,1-11H3/b19-12+/t25-,26+,27-,28+,29+,30+,31+,32+,33-,36+,37-,38+,39+,40+/m0/s1

InChI Key

SQHYWHKYDBTNLN-HBZPZHRYSA-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
Turraea nilotica	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
Prostaglandin skeleton
17-furanylsteroid skeleton
Steroid ester
Eicosanoid
Hexacarboxylic acid or derivatives
Steroid
Naphthopyran
Naphthalene
Fatty acid ester
Fatty acyl
Pyran
Oxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.67	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	183.47 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	185.55 m³·mol⁻¹	ChemAxon
Polarizability	77.16 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8660660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10485254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate (NP0307948)

MOL for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

3D MOL for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

3D SDF for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

3D-SDF for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

PDB for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

3D PDB for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

SMILES for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

INCHI for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

Structure for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)

3D Structure for NP0307948 (methyl (1s,2s,4r,6s,7r,8r,9r,10r,11s,12s,14r,15s,16r,18r)-9,12,14,18-tetrakis(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-8-{[(2e)-2-methylbut-2-enoyl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecane-15-carboxylate)