NP-MRD: Showing NP-Card for 4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate (NP0244152)

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Record Information

Version

2.0

Created at

2022-09-07 04:52:02 UTC

Updated at

2022-09-07 04:52:02 UTC

NP-MRD ID

NP0244152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

Description

4,11-Dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-4,11-dicarboxylate 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. 4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate is found in Azadirachta indica. 4,11-Dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-4,11-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502402D          

 53 60  0  0  0  0            999 V2000
    2.3235   -4.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -4.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -2.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -1.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    2.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    4.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    1.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    3.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    4.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    5.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    3.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    3.2986    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  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
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 17 40  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 35 45  1  0  0  0  0
 21 45  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 24 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
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   -3.1735    3.8242   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4878    3.0167    1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.5335   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.4389    0.6554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9668   -0.1064    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.5036    1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6283   -1.5994    2.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   -2.2115    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3793   -2.3050    4.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -2.6856    1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -2.3832    1.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2192   -3.6768    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -4.7703    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -3.6777   -0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -4.8955   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -2.8091    2.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -2.5203    2.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.2725    2.1774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2289   -0.6218    2.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1231   -1.6085    2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -0.0563    0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8759    1.4628    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -0.5366    0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6020   -2.0427   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0690   -0.0210    1.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5974    1.2149    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3245    1.7385    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    2.5522   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    0.1767   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.0603   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7148    0.6062   -1.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -0.2841   -0.3395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4335    0.6005   -1.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0850    1.9099   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    0.1610   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -0.9835   -3.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.9605   -3.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    0.5070   -4.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    0.5203   -1.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.7384   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -0.5594    0.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6418   -1.7949    0.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4636    5.5985   -2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5380    4.6135   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    2.8124   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    5.3204    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6232    6.0909   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4818    0.5455    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    0.0552    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -2.0152    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415   -1.7840    4.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017   -3.3917    4.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -1.9241    5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -5.1998   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -5.7391   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   -4.7665   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -2.1336    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -3.8581    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.6860    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    0.1770    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -1.5969    3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.8468    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    2.0318    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    1.5418    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -2.7942   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -1.3169   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7866   -2.1102   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.0409    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6560    0.0221    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5496    2.2139   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0077    0.0851   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9180    1.5400   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -1.2812   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    2.4041   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.8743   -4.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.6008   -4.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.8596   -5.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -1.5770   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -0.6991   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -2.5197    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
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 40 41  1  0
 41 42  1  6
 41 31  1  0
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 33 27  1  0
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  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
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  2  1  1  0
 10 11  1  0
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 16 18  1  0
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 22 23  1  0
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 29 27  1  0
 23 25  1  0
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 40 91  1  0
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 31 82  1  1
 32 83  1  0
 32 84  1  0
 33 85  1  1
 35 86  1  1
 30 79  1  0
 30 80  1  0
 30 81  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 43 94  1  6
 45 95  1  0
 51 99  1  0
 51100  1  0
 53101  1  6
 22 73  1  1
 20 71  1  0
 20 72  1  0
 10 64  1  6
  9 62  1  0
  9 63  1  0
  8 61  1  1
  4 58  1  0
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  4 60  1  0
  2 57  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 23 74  1  1
 24 75  1  0
 49 96  1  0
 49 97  1  0
 49 98  1  0
M  END


  Mrv1533004161502402D          

 53 60  0  0  0  0            999 V2000
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    2.8480   -4.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -2.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -2.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -1.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3932   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3845   -0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4372    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    2.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    4.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    1.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    3.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    4.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    5.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    3.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    3.2986    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  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
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 17 40  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 35 45  1  0  0  0  0
 21 45  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 24 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2(O)C3CC(OC2O1)C1(OC31C)C1(C)C2C(O)(OCC22C3C(OCC3(C(CC2OC(=O)C(C)=CC)OC(C)=O)C(=O)OC)C1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3

> <INCHI_KEY>
HAIAPLNAMFKNPR-UHFFFAOYSA-N

> <FORMULA>
C36H48O17

> <MOLECULAR_WEIGHT>
752.763

> <EXACT_MASS>
752.289150086

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.34175818171425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.11640454733333208

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.572134371644509

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.429475688856376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.396151333975048

> <JCHEM_POLAR_SURFACE_AREA>
224.56999999999996

> <JCHEM_REFRACTIVITY>
171.62369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

> <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       4.337  -9.221   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.316  -8.033   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.776  -6.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.292  -6.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.224  -4.641   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.901  -5.430   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.666  -4.101   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.625  -5.306   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.143  -2.637   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.296  -1.351   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.787  -2.302   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.903  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.697  -2.324   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.190  -2.643   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.266  -0.846   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.762  -1.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.015   0.307   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.467  -0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.475   0.293   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.718  -1.048   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.693   1.619   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.816   1.926   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.991   3.456   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.668   4.287   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.426   5.627   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.966   5.642   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.537   4.370   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.288   4.329   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.046   5.670   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.586   5.684   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.264   6.997   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.021   8.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.239   9.664   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.724   6.982   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.991   2.974   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.011   4.128   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.423   3.515   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.276   1.982   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.451   0.452   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.773   1.648   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.816   1.996   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.574   3.337   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.599   0.670   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.841  -0.671   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.451   2.960   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.644   6.954   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.401   8.295   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.619   9.621   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.941   8.309   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.393   5.403   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.043   6.880   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.890   5.041   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.951   6.157   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   13   17                                             
CONECT   17   16   18   19   40                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   45   50                                             
CONECT   25   24   26   46                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   27   36   40   45                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38   17   35                                                  
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   35   21   24                                                  
CONECT   46   25   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   24   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
4,11-Dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0,.0,]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0,.0,]pentadecane-4,11-dicarboxylic acid	Generator
4,11-Dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylic acid	Generator

Chemical Formula

C₃₆H₄₈O₁₇

Average Mass

752.7630 Da

Monoisotopic Mass

752.28915 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC2(O)C3CC(OC2O1)C1(OC31C)C1(C)C2C(O)(OCC22C3C(OCC3(C(CC2OC(=O)C(C)=CC)OC(C)=O)C(=O)OC)C1O)C(=O)OC

InChI Identifier

InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3

InChI Key

HAIAPLNAMFKNPR-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
Azadirachta indica	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
Tetracarboxylic acid or derivatives
Furopyran
Fatty acid ester
Oxepane
Oxane
Fatty acyl
Pyran
Cyclic alcohol
Furan
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Tetrahydrofuran
Methyl ester
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.97	ALOGPS
logP	0.12	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	224.57 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	171.62 m³·mol⁻¹	ChemAxon
Polarizability	74.34 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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 4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate (NP0244152)

MOL for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D MOL for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D SDF for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D-SDF for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

PDB for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D PDB for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

SMILES for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

INCHI for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

Structure for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D Structure for NP0244152 (4,11-dimethyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodecan-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)