NP-MRD: Showing NP-Card for 9-O-trans-cinnamoyl-9-debenzoylregelidine (NP0036482)

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Record Information

Version

1.0

Created at

2021-06-20 19:38:39 UTC

Updated at

2021-06-30 00:08:09 UTC

NP-MRD ID

NP0036482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-O-trans-cinnamoyl-9-debenzoylregelidine

Provided By

JEOL Database JEOL Logo

Description

9-O-trans-cinnamoyl-9-debenzoylregelidine is found in Tripterygium wilfordii. It was first documented in 2012 (Luo, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121383D          

 85 90  0  0  0  0            999 V2000
    2.6554   -1.2573   -2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.1111   -3.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2764    0.6296   -4.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.0355   -2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    1.0591   -2.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1537    2.0794   -2.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2266    2.9624   -3.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    4.0402   -2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    4.2912   -2.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    4.8860   -4.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    4.6739   -5.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    5.5301   -6.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    6.5709   -6.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    6.8066   -5.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    5.9595   -4.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
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    0.7305   -5.7533    7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -3.9373    8.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.6139    8.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.0976    5.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    2.0506    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    2.1533    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.9788    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.4764   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.9036    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.7019    5.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -4.1275    5.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -5.7715    3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -4.9942    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -0.8951   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.6570   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.3667   -3.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    0.8588   -3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    3.2922   -3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    2.8306   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    3.6465   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    0.9142   -4.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 18  1  0
  6  7  1  0
 30  5  1  0
 19 20  1  0
 10 11  2  0
 20 22  1  0
 11 12  1  0
 33 34  1  0
 12 13  2  0
 34 36  1  0
 17 16  1  0
 20 21  2  0
 14 15  2  0
 34 35  2  0
 44 46  1  6
 30 32  1  0
 44 45  1  0
  5 44  1  0
 30 31  1  1
 44 43  1  0
  2  3  1  6
 43 42  1  0
 36 37  2  0
 42 32  1  0
 37 38  1  0
 16  2  1  0
 38 39  2  0
 15 10  1  0
 39 40  1  0
  5  4  1  6
 40 41  2  0
 41 36  1  0
  2  4  1  0
 22 23  2  0
 13 14  1  0
 23 24  1  0
 17 18  1  0
 24 25  2  0
 32 33  1  0
 25 26  1  0
 16  6  1  0
 26 27  2  0
 18 19  1  0
 27 28  1  0
  6  5  1  0
 28 29  2  0
 29 24  1  0
 16 58  1  6
  7  8  1  0
  2  1  1  0
  8  9  2  0
 10  8  1  0
 12 55  1  0
 13 56  1  0
 15 57  1  0
 11 54  1  0
 17 59  1  0
 17 60  1  0
  6 53  1  1
 18 61  1  6
 43 80  1  0
 43 81  1  0
 42 78  1  0
 42 79  1  0
 32 72  1  6
  1 47  1  0
  1 48  1  0
  1 49  1  0
 22 62  1  0
 46 85  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
M  END


  Mrv1652306202121383D          

 85 90  0  0  0  0            999 V2000
    2.6554   -1.2573   -2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.1111   -3.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2764    0.6296   -4.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.0355   -2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    1.0591   -2.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1537    2.0794   -2.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2266    2.9624   -3.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    4.0402   -2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    4.2912   -2.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    4.8860   -4.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    4.6739   -5.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    5.5301   -6.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    6.5709   -6.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    6.8066   -5.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    5.9595   -4.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.1074   -1.9611 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3433    0.4775   -0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0577   -0.3062   -0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0337   -0.5417    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.6387    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -2.3973    1.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.7762    3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -2.8824    3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -3.1339    5.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -4.4450    5.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -4.7327    6.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -3.7134    7.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -2.4082    7.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -2.1201    6.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    0.4192   -0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6461    1.4592    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.6603   -0.7822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6958   -1.1795    0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -2.4780    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -3.2262   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.8959    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.9718    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -2.4177    4.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -3.7832    4.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -4.7072    3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -4.2659    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -0.0999   -1.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4112    0.4610   -2.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3130    1.5433   -2.8289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8797    2.8914   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    1.7221   -4.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.8002   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -1.1536   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -1.9200   -3.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.9184   -4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.1481   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    1.4689   -4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.7037   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    3.8565   -5.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    5.3883   -7.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    7.2638   -7.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    6.1813   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.5891   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    1.2667    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.1838   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.2805   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -0.9785    3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -3.6784    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -5.2540    4.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -5.7533    7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -3.9373    8.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.6139    8.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.0976    5.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    2.0506    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    2.1533    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.9788    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.4764   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.9036    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.7019    5.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -4.1275    5.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -5.7715    3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -4.9942    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -0.8951   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.6570   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.3667   -3.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    0.8588   -3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    3.2922   -3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    2.8306   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    3.6465   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    0.9142   -4.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 18  1  0  0  0  0
  6  7  1  0  0  0  0
 30  5  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  2  0  0  0  0
 20 22  1  0  0  0  0
 11 12  1  0  0  0  0
 33 34  1  0  0  0  0
 12 13  2  0  0  0  0
 34 36  1  0  0  0  0
 17 16  1  0  0  0  0
 20 21  2  0  0  0  0
 14 15  2  0  0  0  0
 34 35  2  0  0  0  0
 44 46  1  6  0  0  0
 30 32  1  0  0  0  0
 44 45  1  0  0  0  0
  5 44  1  0  0  0  0
 30 31  1  1  0  0  0
 44 43  1  0  0  0  0
  2  3  1  6  0  0  0
 43 42  1  0  0  0  0
 36 37  2  0  0  0  0
 42 32  1  0  0  0  0
 37 38  1  0  0  0  0
 16  2  1  0  0  0  0
 38 39  2  0  0  0  0
 15 10  1  0  0  0  0
 39 40  1  0  0  0  0
  5  4  1  6  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
  2  4  1  0  0  0  0
 22 23  2  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 32 33  1  0  0  0  0
 25 26  1  0  0  0  0
 16  6  1  0  0  0  0
 26 27  2  0  0  0  0
 18 19  1  0  0  0  0
 27 28  1  0  0  0  0
  6  5  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 16 58  1  6  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
 11 54  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
  6 53  1  1  0  0  0
 18 61  1  6  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 32 72  1  6  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 22 62  1  0  0  0  0
 46 85  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])[C@]3([H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])N=C4[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H39NO8/c1-34(2)27-22-29(43-30(39)18-17-24-12-7-5-8-13-24)36(4)28(44-32(40)25-14-9-6-10-15-25)19-20-35(3,42)37(36,46-34)31(27)45-33(41)26-16-11-21-38-23-26/h5-18,21,23,27-29,31,42H,19-20,22H2,1-4H3/b18-17+/t27-,28+,29-,31-,35+,36+,37+/m1/s1

> <INCHI_KEY>
WQWQXHJOHCKMLS-JZDQMDEUSA-N

> <FORMULA>
C37H39NO8

> <MOLECULAR_WEIGHT>
625.718

> <EXACT_MASS>
625.26756722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.1362213240364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
6.112280475666665

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.759457359400287

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398484153608664

> <JCHEM_POLAR_SURFACE_AREA>
121.25000000000001

> <JCHEM_REFRACTIVITY>
169.40159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
    2.6554   -1.2573   -2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.1111   -3.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2764    0.6296   -4.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.0355   -2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    1.0591   -2.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1537    2.0794   -2.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2590   -3.2262   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.8959    2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.9718    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -2.4177    4.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -3.7832    4.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -4.7072    3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -4.2659    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -0.0999   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.4610   -2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8797    2.8914   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    1.7221   -4.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7427   -1.1536   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -1.9200   -3.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0717   -0.1481   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    1.4689   -4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.7037   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    3.8565   -5.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    5.3883   -7.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    7.2638   -7.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    6.1813   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.5891   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    1.2667    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.1838   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.2805   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -0.9785    3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -3.6784    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -5.2540    4.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -5.7533    7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -3.9373    8.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.6139    8.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.0976    5.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    2.0506    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    2.1533    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.9788    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.4764   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.9036    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.7019    5.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -4.1275    5.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -5.7715    3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -4.9942    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -0.8951   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.6570   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.3667   -3.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    0.8588   -3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    3.2922   -3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    2.8306   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    3.6465   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    0.9142   -4.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 18  1  0
  6  7  1  0
 30  5  1  0
 19 20  1  0
 10 11  2  0
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 11 12  1  0
 33 34  1  0
 12 13  2  0
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 14 15  2  0
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 44 46  1  6
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 30 31  1  1
 44 43  1  0
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 37 38  1  0
 16  2  1  0
 38 39  2  0
 15 10  1  0
 39 40  1  0
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 40 41  2  0
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 22 23  2  0
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 23 24  1  0
 17 18  1  0
 24 25  2  0
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 28 67  1  0
 29 68  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.655  -1.257  -2.983  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.964   0.111  -3.079  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.276   0.630  -4.498  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.528  -0.036  -2.956  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.011   1.059  -2.095  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.154   2.079  -2.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.227   2.962  -3.126  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.035   4.040  -2.992  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.732   4.291  -2.022  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.969   4.886  -4.201  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.066   4.674  -5.247  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.079   5.530  -6.346  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.994   6.571  -6.361  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.877   6.807  -5.367  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.844   5.960  -4.307  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.333   1.107  -1.961  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.343   0.478  -0.551  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.058  -0.306  -0.200  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.034  -0.542   1.226  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.698  -1.639   1.668  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.380  -2.397   1.001  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.421  -1.776   3.111  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.805  -2.882   3.764  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.510  -3.134   5.181  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.228  -4.445   5.587  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.953  -4.733   6.926  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.968  -3.713   7.875  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.263  -2.408   7.487  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.538  -2.120   6.147  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.258   0.419  -0.664  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.646   1.459   0.426  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.387  -0.660  -0.782  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.696  -1.180   0.528  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.080  -2.478   0.598  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.259  -3.226  -0.348  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.209  -2.896   2.019  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.237  -1.972   3.073  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.332  -2.418   4.393  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.404  -3.783   4.666  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.387  -4.707   3.622  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.292  -4.266   2.301  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.669  -0.100  -1.401  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.411   0.461  -2.791  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.313   1.543  -2.829  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.880   2.891  -2.370  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.013   1.722  -4.231  0.00  0.00           O+0
HETATM   47  H   UNK     0       2.442  -1.800  -2.063  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.743  -1.154  -3.066  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.310  -1.920  -3.786  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.328   0.918  -4.591  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.072  -0.148  -5.244  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.654   1.469  -4.808  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.078   2.704  -1.107  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.349   3.857  -5.216  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.388   5.388  -7.170  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.041   7.264  -7.197  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.567   6.181  -3.526  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.295   1.589  -2.160  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.503   1.267   0.197  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.212  -0.184  -0.445  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.077  -1.281  -0.695  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.863  -0.979   3.583  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.327  -3.678   3.236  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.208  -5.254   4.860  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.731  -5.753   7.226  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.758  -3.937   8.918  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.288  -1.614   8.229  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.785  -1.098   5.875  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.518   2.051   0.159  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.168   2.153   0.649  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.897   0.979   1.379  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.022  -1.476  -1.421  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.182  -0.904   2.881  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.342  -1.702   5.212  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.467  -4.128   5.696  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.443  -5.771   3.836  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.273  -4.994   1.492  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.422  -0.895  -1.469  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.117   0.657  -0.748  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.137  -0.367  -3.460  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.345   0.859  -3.208  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.566   3.292  -3.127  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.444   2.831  -1.440  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.098   3.647  -2.250  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.526   0.914  -4.491  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3   16    4    1                                             
CONECT    3    2   50   51   52                                             
CONECT    4    5    2                                                       
CONECT    5   30   44    4    6                                             
CONECT    6    7   16    5   53                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10   11   15    8                                                  
CONECT   11   10   12   54                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   14   56                                                  
CONECT   14   15   13                                                       
CONECT   15   14   10   57                                                  
CONECT   16   17    2    6   58                                             
CONECT   17   16   18   59   60                                             
CONECT   18   30   17   19   61                                             
CONECT   19   20   18                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   62                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   29   67                                                  
CONECT   29   28   24   68                                                  
CONECT   30   18    5   32   31                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   42   33   72                                             
CONECT   33   34   32                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   39   74                                                  
CONECT   39   38   40   75                                                  
CONECT   40   39   41   76                                                  
CONECT   41   40   36   77                                                  
CONECT   42   43   32   78   79                                             
CONECT   43   44   42   80   81                                             
CONECT   44   46   45    5   43                                             
CONECT   45   44   82   83   84                                             
CONECT   46   44   85                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    6                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
CONECT   80   43                                                            
CONECT   81   43                                                            
CONECT   82   45                                                            
CONECT   83   45                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

RDKit          3D

85 90  0  0  0  0  0  0  0  0999 V2000
    2.6554   -1.2573   -2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.1111   -3.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₉NO₈

Average Mass

625.7180 Da

Monoisotopic Mass

625.26757 Da

IUPAC Name

(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])[C@]3([H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])N=C4[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H39NO8/c1-34(2)27-22-29(43-30(39)18-17-24-12-7-5-8-13-24)36(4)28(44-32(40)25-14-9-6-10-15-25)19-20-35(3,42)37(36,46-34)31(27)45-33(41)26-16-11-21-38-23-26/h5-18,21,23,27-29,31,42H,19-20,22H2,1-4H3/b18-17+/t27-,28+,29-,31-,35+,36+,37+/m1/s1

InChI Key

WQWQXHJOHCKMLS-JZDQMDEUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tripterygium wilfordii	JEOL database	Luo, Y., et al, J. Nat. Prod. 75, 98 (2012)

Chemical Taxonomy

Classification

Not classified

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	5.08	ALOGPS
logP	6.11	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.25 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.4 m³·mol⁻¹	ChemAxon
Polarizability	67.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Luo, Y., et al. (2012). Luo, Y., et al, J. Nat. Prod. 75, 98 (2012). J. Nat. Prod..

Showing NP-Card for 9-O-trans-cinnamoyl-9-debenzoylregelidine (NP0036482)

MOL for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

3D MOL for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

3D SDF for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

3D-SDF for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

PDB for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

3D PDB for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

SMILES for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

INCHI for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

Structure for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)

3D Structure for NP0036482 (9-O-trans-cinnamoyl-9-debenzoylregelidine)