NP-MRD: Showing NP-Card for methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate (NP0164073)

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Record Information

Version

2.0

Created at

2022-09-02 22:53:12 UTC

Updated at

2022-09-02 22:53:13 UTC

NP-MRD ID

NP0164073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate

Description

CANDOLLEIN belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate is found in Entandrophragma candollei. Based on a literature review very few articles have been published on CANDOLLEIN.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200532D          

 59 67  0  0  0  0            999 V2000
    3.4017   -6.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -6.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -5.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -4.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -4.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -3.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -3.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045   -4.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -0.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -0.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994   -0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    0.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089   -2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   -2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -2.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -2.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -3.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -4.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016   -4.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.8991    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  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
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 35 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 51 58  1  0  0  0  0
  8 58  1  0  0  0  0
 27 58  1  0  0  0  0
 58 59  1  0  0  0  0
 24 59  1  0  0  0  0
M  END

     RDKit          3D

113121  0  0  0  0  0  0  0  0999 V2000
   -7.3959   -2.4665   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -2.2174   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4930   -1.9304    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2542   -0.7007    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -1.8114    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -2.5918    1.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.8704    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.7732    0.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6237    0.5106    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    1.7542    0.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2780    2.1520    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    2.8485    1.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8160    3.5451    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    3.2988    3.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    4.1728    4.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    4.9149    3.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    4.5785    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    3.8343    0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    3.9818   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    5.0956   -1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    2.7681   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    1.5281   -0.8485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6250    0.9058   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.0037   -2.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8890   -0.1186   -3.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.3216   -2.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.4237   -1.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201    0.6974   -0.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3758    1.6435   -1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    2.7840   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    2.9570   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    3.7005   -2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    4.8925   -2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    3.0135   -3.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.5096   -1.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8101   -0.2752   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -0.8601    0.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9023   -0.8413    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.1549    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.4815    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009   -0.1792    0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7046   -0.9814   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    0.9601    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217   -0.1762    1.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4761    0.1618    3.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -2.3295    0.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9778   -3.0399    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -2.7864   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.7447   -1.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7920   -1.8703   -2.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.0333   -0.6542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7506   -3.2540   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -2.2926    0.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1685   -3.5239    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -4.2837    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -3.9550    2.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -5.1241    3.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -0.8783   -0.6372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9707   -1.1956   -1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9542   -1.5594   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6305   -3.2177    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7419   -2.9221   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215   -3.1176   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -1.3258   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8736   -2.7762    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102   -0.2997    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852    0.0369    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2729   -0.9608    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -1.5786    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.5107    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    0.5043    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    1.3564    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    2.3239    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    3.0519    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    2.4194    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    2.5511    4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    4.2798    5.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    5.0511    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    2.5916   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    3.0197   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -1.1088   -3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.6695   -3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.1098   -4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.1346    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    4.1038   -3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    5.6197   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    5.4487   -3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    4.6371   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    3.7441   -4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    2.2668   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.5483   -4.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.7369   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -0.2530    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032200532D          

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 27 58  1  0  0  0  0
 58 59  1  0  0  0  0
 24 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1CC2(C)C(OC(=O)CC22OC3(C)OC11C4(C)C(C(=O)OC)C5(C)CC4(O)C(O)(C5OC(=O)C4(C)OC4C)C(OC(=O)C(C)C)C21O3)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H54O17/c1-12-20(4)28(45)52-23-15-34(7)26(22-13-14-51-17-22)53-24(43)16-39(34)42-31(54-27(44)19(2)3)40(49)30(55-32(47)35(8)21(5)56-35)33(6)18-38(40,48)36(9,25(33)29(46)50-11)41(23,42)58-37(10,57-39)59-42/h13-14,17,19-21,23,25-26,30-31,48-49H,12,15-16,18H2,1-11H3

> <INCHI_KEY>
JDPHEZZMNIIHCI-UHFFFAOYSA-N

> <FORMULA>
C42H54O17

> <MOLECULAR_WEIGHT>
830.877

> <EXACT_MASS>
830.336100279

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.03493192258483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1^{2,5}.0^{1,9}.0^{3,7}.0^{9,13}.0^{13,18}]docosane-22-carboxylate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.9093308519999956

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.811237307464019

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.72782841158248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8472275369061815

> <JCHEM_POLAR_SURFACE_AREA>
225.31999999999996

> <JCHEM_REFRACTIVITY>
193.2872

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1^{2,5}.0^{1,9}.0^{3,7}.0^{9,13}.0^{13,18}]docosane-22-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.350 -12.718   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.501 -11.433   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.188 -10.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.726  -9.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.339  -8.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.802  -8.864   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.027  -7.393   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.178  -6.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.635  -6.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.751  -4.911   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.210  -6.353   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.179  -5.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.784  -6.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.756  -7.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.920  -9.281   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.568  -8.886   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.653  -7.348   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.061  -4.232   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.456  -2.749   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.582  -1.612   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.007  -2.483   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.397  -3.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.182  -1.879   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.553  -1.657   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.583  -0.511   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.839  -1.951   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.505  -3.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.880  -2.493   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.521  -0.995   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.638   0.065   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.115  -0.373   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.279   1.562   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.802   2.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.396   2.622   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.450  -2.800   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.532  -1.262   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.041  -2.660   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.930  -1.403   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.464  -1.544   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.108  -2.943   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.353  -0.287   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.746  -0.945   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.269   0.807   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.759   1.199   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.853   2.282   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.450  -4.249   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.963  -4.533   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.112  -5.291   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.568  -4.264   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.106  -3.780   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.645  -5.319   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.108  -6.763   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.252  -5.914   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.702  -7.387   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.652  -8.513   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.203  -7.733   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      11.653  -9.206   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.876  -4.660   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.451  -3.545   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   58                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   22                                             
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   12   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   10   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   59                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   22   28   58                                             
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   28   36   37   49                                             
CONECT   36   35                                                            
CONECT   37   35   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   41   45                                                  
CONECT   45   44                                                            
CONECT   46   37   47   48   53                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   35   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52   53   58                                             
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58   51    8   27   59                                             
CONECT   59   58   24                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₄O₁₇

Average Mass

830.8770 Da

Monoisotopic Mass

830.33610 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1CC2(C)C(OC(=O)CC22OC3(C)OC11C4(C)C(C(=O)OC)C5(C)CC4(O)C(O)(C5OC(=O)C4(C)OC4C)C(OC(=O)C(C)C)C21O3)C1=COC=C1

InChI Identifier

InChI=1S/C42H54O17/c1-12-20(4)28(45)52-23-15-34(7)26(22-13-14-51-17-22)53-24(43)16-39(34)42-31(54-27(44)19(2)3)40(49)30(55-32(47)35(8)21(5)56-35)33(6)18-38(40,48)36(9,25(33)29(46)50-11)41(23,42)58-37(10,57-39)59-42/h13-14,17,19-21,23,25-26,30-31,48-49H,12,15-16,18H2,1-11H3

InChI Key

JDPHEZZMNIIHCI-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
Entandrophragma candollei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Ortho ester
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Carboxylic acid orthoester
Fatty acyl
Pyran
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Oxane
Meta-dioxane
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.74	ALOGPS
logS	-2.9	ALOGPS

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

78420318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate (NP0164073)

MOL for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

3D MOL for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

3D SDF for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

3D-SDF for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

PDB for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

3D PDB for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

SMILES for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

INCHI for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

Structure for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)

3D Structure for NP0164073 (methyl 6-(2,3-dimethyloxirane-2-carbonyloxy)-17-(furan-3-yl)-3,7-dihydroxy-2,5,11,18-tetramethyl-20-[(2-methylbutanoyl)oxy]-8-[(2-methylpropanoyl)oxy]-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.1²,⁵.0¹,⁹.0³,⁷.0⁹,¹³.0¹³,¹⁸]docosane-22-carboxylate)