NP-MRD: Showing NP-Card for methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate (NP0146930)

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Record Information

Version

2.0

Created at

2022-09-02 02:25:49 UTC

Updated at

2022-09-02 02:25:49 UTC

NP-MRD ID

NP0146930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-4-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate is found in Azadirachta indica. Methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514522D          

 48 55  0  0  0  0            999 V2000
    5.5775   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    3.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -4.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -4.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    2.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405    1.2780    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
  9 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
  9 41  1  0  0  0  0
 17 41  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 45 48  1  0  0  0  0
M  END

     RDKit          3D

 92 99  0  0  0  0  0  0  0  0999 V2000
   -3.8014    5.0565   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    3.7284    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    3.4972    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    4.6057    1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    2.1485    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    1.9076    2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.1087    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -0.2329    0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8785   -1.0572    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.5145    1.0325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4960   -3.3558    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874   -4.1542    2.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -5.0523    3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -4.1191    3.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -2.9426   -0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3838   -3.1373   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -4.2844   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -4.0648   -1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -2.8062   -0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1481   -2.0746   -0.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1793   -0.6461   -0.7131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2219   -0.0580   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.1593   -2.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.6500   -2.4488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7352   -0.3007   -3.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0641    0.0529   -1.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3534   -0.6978   -1.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4887    0.9705   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.2851    1.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5799   -1.0438    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.5909    1.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7305    0.3880    2.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    1.5105    2.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5291    2.0956    3.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    2.9959    3.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    2.4417    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.1606    2.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1066    0.4208    3.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -2.1834   -1.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515   -2.8199   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3673    4.2368    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    5.2786    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.2363    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -0.7637    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -0.7957    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -2.6337    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -4.6488    4.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1657   -5.0641    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -4.0381   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -3.4101   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -2.2519   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -5.0987   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -4.4836    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.9936    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -2.2469   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -0.7233   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    0.1460   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    0.1689   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    3.3265   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.5873   -5.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2064    0.9226   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.6550   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2282    1.9769   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    0.2446   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    1.2206   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.1395    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.8685    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9984   -2.4141   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 74  1  0
 29 75  1  0
 25 72  1  0
 22 70  1  0
 22 71  1  0
 20 69  1  6
 19 68  1  1
 17 66  1  0
 17 67  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 10 59  1  1
  9 57  1  0
  9 58  1  0
  8 56  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 47 91  1  6
 48 92  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 30 76  1  1
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  6
 38 84  1  0
 38 85  1  0
 39 86  1  6
 41 87  1  6
 43 88  1  0
 44 89  1  0
 46 90  1  0
M  END


  Mrv1533004171514522D          

 48 55  0  0  0  0            999 V2000
    5.5775   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    3.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -4.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -4.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    2.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405    1.2780    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
  9 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
  9 41  1  0  0  0  0
 17 41  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(O)OCC23C4C(OCC4(C)C(CC2OC(=O)C(C)=CC)OC(C)=O)C(O)C(C)(C13)C12OC1(C)C1CC2OC2OC=CC12O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O14/c1-8-15(2)24(37)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(40,26(38)41-7)25(31)29(5,23(21)36)34-20-11-17(30(34,6)48-34)32(39)9-10-42-27(32)47-20/h8-10,17-23,25,27,36,39-40H,11-14H2,1-7H3

> <INCHI_KEY>
SNNRXIOWEMKFFZ-UHFFFAOYSA-N

> <FORMULA>
C34H44O14

> <MOLECULAR_WEIGHT>
676.712

> <EXACT_MASS>
676.273106097

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49738382904276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.5302524593333335

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.267862133873674

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.429178459166051

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3957503924960166

> <JCHEM_POLAR_SURFACE_AREA>
189.03999999999996

> <JCHEM_REFRACTIVITY>
159.7526000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.411  -2.673   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.141  -1.317   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.332  -0.007   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.062   1.349   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.793  -0.053   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.999  -1.579   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.908   1.483   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.609   1.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.488   0.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.218   2.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.409   3.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.869   3.513   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.060   4.824   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.790   6.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.330   6.225   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.981   7.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.139   2.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.055   3.252   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.497   1.293   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.703  -0.233   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.218  -0.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.027  -1.819   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.297  -3.175   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.567  -1.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.029  -2.257   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.297  -0.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.344  -3.297   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.841  -2.962   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.302  -4.431   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.802  -4.781   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.539  -5.953   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.028  -4.972   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.880  -3.405   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.754  -4.673   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.307  -6.147   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.291  -7.332   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.468  -8.634   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.975  -8.253   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.876  -6.716   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.570  -7.532   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.948   0.847   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.757   2.294   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.487   3.650   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.678   4.961   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.027   3.696   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.757   5.052   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.296   5.097   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.836   2.386   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   26                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   26   41                                             
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19   41                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24    5    9                                                  
CONECT   27   24   28   29   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   27   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   31   35   40                                             
CONECT   40   39                                                            
CONECT   41   21    9   17                                                  
CONECT   42   10   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₄H₄₄O₁₄

Average Mass

676.7120 Da

Monoisotopic Mass

676.27311 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1(O)OCC23C4C(OCC4(C)C(CC2OC(=O)C(C)=CC)OC(C)=O)C(O)C(C)(C13)C12OC1(C)C1CC2OC2OC=CC12O

InChI Identifier

InChI=1S/C34H44O14/c1-8-15(2)24(37)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(40,26(38)41-7)25(31)29(5,23(21)36)34-20-11-17(30(34,6)48-34)32(39)9-10-42-27(32)47-20/h8-10,17-23,25,27,36,39-40H,11-14H2,1-7H3

InChI Key

SNNRXIOWEMKFFZ-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 diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Naphthoquinone
Tetralin
Naphthalene
Cumene
Aryl ketone
Quinone
Phenol
Benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.52	ALOGPS
logP	0.53	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.75 m³·mol⁻¹	ChemAxon
Polarizability	66.5 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

78410376

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate (NP0146930)

MOL for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

3D MOL for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

3D SDF for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

3D-SDF for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

PDB for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

3D PDB for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

SMILES for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

INCHI for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

Structure for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)

3D Structure for NP0146930 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6,11-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4-carboxylate)