NP-MRD: Showing NP-Card for methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate (NP0239079)

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Record Information

Version

1.0

Created at

2022-09-06 22:35:14 UTC

Updated at

2022-09-06 22:35:14 UTC

NP-MRD ID

NP0239079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate

Description

Methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-16-yl]acetate 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 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate is found in Neobeguea mahafalensis. Methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-16-yl]acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513112D          

 51 58  0  0  0  0            999 V2000
   -1.9284   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -2.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    0.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -1.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    1.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -1.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    2.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -2.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
 15 50  1  0  0  0  0
  6 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
    5.5011    5.0169   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    4.4170   -0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    3.0382   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    2.3759   -1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    2.5448    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    1.1314    0.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5541    0.1587    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6746    0.6829    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.7630   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -0.9628   -1.0255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3079   -1.6200   -2.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.4143   -2.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8101   -2.1952   -3.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -1.7688   -1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -0.6819   -0.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4608   -1.3700    0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0528   -2.7599    0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -3.4897    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -4.9075    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -2.9166    2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -1.5335    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3632   -2.8950    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.9013    1.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9149   -0.2204    2.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.4561    3.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    0.2778    4.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -1.2779    4.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.4797   -0.7693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3553   -0.0214    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -0.7139    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -2.1391    1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -0.3636    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    0.9670    2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.8926    3.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    1.4380    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    2.0092    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    2.1426   -0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    1.1832   -1.5754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5768    0.5245   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    1.2364   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    0.3086   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -0.8690   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -0.7759   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.3753   -1.9392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5047   -0.4909   -3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.4258   -2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.6959   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.3546   -1.4495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6618   -0.1112   -2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.4786   -1.1897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7570    1.0801   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    4.6413   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    4.8266   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    6.1017   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    2.9015    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    3.1197   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.1128    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    0.4600    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.7379    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.0956    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -1.7219   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.3376   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.6238   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -3.1798   -3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -2.3403   -4.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -0.9119    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -5.1980    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -5.5399    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -5.0567    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -3.2575   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -1.5926    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    1.0512    5.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.4430    5.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    0.7280    4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -1.4756   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -2.6091    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -1.0321    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    1.6045    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    0.8680    3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221    1.4929    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -1.9380    4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -0.8044    3.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -0.2861    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.8420   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181    2.2879   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7440    0.4764   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -1.5951   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.3341   -3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.5772   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -0.2065   -4.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    1.1108   -3.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    2.4053   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    2.2636   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.3550   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.8329   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.1814   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    0.6926   -2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 33 78  1  0
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 34 83  1  0
 43 87  1  0
 41 86  1  0
 40 85  1  0
 51 95  1  0
 51 96  1  0
 51 97  1  0
M  END


  Mrv1533004161513112D          

 51 58  0  0  0  0            999 V2000
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    0.7494    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0301   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3981   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0707   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5397    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    1.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -1.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    2.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -2.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
 15 50  1  0  0  0  0
  6 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)CC34OC5(C)OC6(CCC7(C)C(OC(=O)C(C7C6(O5)C(OC(C)=O)C3(O)C2OC(C)=O)=C(O)C(C)C)C2=COC=C2)C14C

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O14/c1-17(2)24(41)23-25-30(5,26(48-27(23)42)20-10-13-45-15-20)11-12-34-32(7)21(14-22(40)44-9)31(6)16-35(32)36(43,28(31)46-18(3)38)29(47-19(4)39)37(25,34)51-33(8,49-34)50-35/h10,13,15,17,21,25-26,28-29,41,43H,11-12,14,16H2,1-9H3

> <INCHI_KEY>
KSKYWUDAKIJEBA-UHFFFAOYSA-N

> <FORMULA>
C37H46O14

> <MOLECULAR_WEIGHT>
714.761

> <EXACT_MASS>
714.288756161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.74905888406222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.908041128

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.736578198443558

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.463131484443892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8620949872789208

> <JCHEM_POLAR_SURFACE_AREA>
186.49

> <JCHEM_REFRACTIVITY>
171.0109

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -3.600  -5.095   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.591  -3.864   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.958  -3.665   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.728  -5.269   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.110  -2.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.698  -1.401   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.909  -0.062   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.399   1.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.776   0.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.789  -0.053   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.619   0.657   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.511  -1.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.615  -1.188   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.441  -2.557   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.476  -2.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.525  -3.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.068  -3.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.599  -2.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.335  -3.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.096  -1.769   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.534  -0.293   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.474   0.824   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.093   2.027   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.771   0.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.662   2.661   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.996   3.268   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.247   3.631   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.843   5.167   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.096   2.112   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.539  -1.011   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.067  -1.673   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.521  -2.949   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.699   0.009   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.504   0.851   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.978   2.594   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.310   4.206   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.662   3.154   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.619   1.065   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.406   2.352   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.227   1.821   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.628   3.589   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.615   5.331   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.661   6.609   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.634   6.570   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.156  -2.887   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.875  -4.401   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.228  -5.136   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.345  -4.076   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.683  -2.686   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.532  -1.823   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.792  -3.677   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                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8    9   40                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   38   50                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   31   50                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   30                                             
CONECT   19   18                                                            
CONECT   20   18   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   18   31                                                  
CONECT   31   30   15   32   33                                             
CONECT   32   31   12                                                       
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   10   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    7   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   20   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
CONECT   50   15    6   10   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docosan-16-yl]acetic acid	Generator
Methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₄

Average Mass

714.7610 Da

Monoisotopic Mass

714.28876 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)CC34OC5(C)OC6(CCC7(C)C(OC(=O)C(C7C6(O5)C(OC(C)=O)C3(O)C2OC(C)=O)=C(O)C(C)C)C2=COC=C2)C14C

InChI Identifier

InChI=1S/C37H46O14/c1-17(2)24(41)23-25-30(5,26(48-27(23)42)20-10-13-45-15-20)11-12-34-32(7)21(14-22(40)44-9)31(6)16-35(32)36(43,28(31)46-18(3)38)29(47-19(4)39)37(25,34)51-33(8,49-34)50-35/h10,13,15,17,21,25-26,28-29,41,43H,11-12,14,16H2,1-9H3

InChI Key

KSKYWUDAKIJEBA-UHFFFAOYSA-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
Neobeguea mahafalensis	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
Mexicanolide
Prostaglandin skeleton
Eicosanoid
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Dioxepane
Delta_valerolactone
Ortho ester
Pyran
Fatty acyl
Oxane
Meta-dioxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Enol
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	3.29	ALOGPS
logP	2.91	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	186.49 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.01 m³·mol⁻¹	ChemAxon
Polarizability	71.75 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate (NP0239079)

MOL for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D MOL for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D SDF for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D-SDF for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

PDB for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D PDB for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

SMILES for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

INCHI for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

Structure for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D Structure for NP0239079 (methyl 2-[18,20-bis(acetyloxy)-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)