NP-MRD: Showing NP-Card for rubiarbonone E 19-acetate (NP0036217)

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Record Information

Version

2.0

Created at

2021-06-20 19:26:55 UTC

Updated at

2021-06-30 00:07:46 UTC

NP-MRD ID

NP0036217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rubiarbonone E 19-acetate

Provided By

JEOL Database JEOL Logo

Description

Rubiarbonone E 19-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. rubiarbonone E 19-acetate is found in Rubia yunnanensis. rubiarbonone E 19-acetate was first documented in 2011 (Fan, J. -T., et al.). Based on a literature review very few articles have been published on rubiarbonone E 19-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121263D          

 85 89  0  0  0  0            999 V2000
    0.2162   -5.4597    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -4.9021    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -5.5651    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.5644    1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -2.8946    0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0226   -2.6311    0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2836   -1.1019    0.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7830   -0.7842    0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6577   -1.3611    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7166    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.6364   -0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6884   -0.8958   -1.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9369   -2.2615   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.8473   -0.3199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4315    1.1511   -0.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7629    0.2911   -0.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0052   -1.4824    0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5838   -0.3044   -1.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.6352   -1.3231   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7559    0.2425   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 16  1  0  0  0  0
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M  END

     RDKit          3D

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   -1.4280   -1.9231    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -3.1183   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.0698   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.9987   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.7257   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.1506    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    0.2425   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -1.4827   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495   -0.4988   -3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -2.3756   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875   -1.8258   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    2.3047   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9804    2.0561   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0196    0.6800   -3.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0042    2.9525   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286    2.7138    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    3.6430   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    1.1448   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    3.1908   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    2.2023   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    2.2954   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    3.7877   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0
 29 31  1  0
 31 34  1  0
 25 27  1  0
 25 34  1  0
 22 24  1  0
 16 15  1  0
 15 14  1  0
 14 11  1  0
 11  7  1  0
 29 30  2  0
  6  5  1  0
 31 32  1  6
 28 29  1  0
 25 26  1  6
  7  6  1  0
 36 37  1  0
 25 19  1  0
 22 23  1  6
 34 35  1  0
 11 12  1  6
 35 36  1  0
  7  8  1  0
 36 18  1  0
 31 33  1  0
 19 18  1  0
 16 17  1  1
 24 69  1  1
  5 24  1  0
  8  9  1  0
 24 11  1  0
  8 10  1  0
 28 27  2  0
  5  4  1  0
 19 20  2  0
 12 13  1  0
 18 16  1  0
  4  2  1  0
 22 21  1  0
  2  3  2  0
 21 20  1  0
  2  1  1  0
  7 44  1  1
  6 42  1  0
  6 43  1  0
  5 41  1  6
 28 74  1  0
 27 73  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
 36 84  1  1
 18 62  1  6
 21 64  1  0
 21 65  1  0
 20 63  1  0
 15 57  1  0
 15 58  1  0
 14 55  1  0
 14 56  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 37 85  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 12 52  1  0
 12 53  1  0
  8 45  1  6
 33 78  1  0
 33 79  1  0
 33 80  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 13 54  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306202121263D          

 85 89  0  0  0  0            999 V2000
    0.2162   -5.4597    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -4.9021    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -5.5651    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.5644    1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -2.8946    0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0226   -2.6311    0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2836   -1.1019    0.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7830   -0.7842    0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6577   -1.3611    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7166    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.6364   -0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6884   -0.8958   -1.8801 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9369   -2.2615   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.8473   -0.3199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4315    1.1511   -0.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7629    0.2911   -0.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0131    0.7499    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    0.5264   -1.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1901   -0.5463   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -1.6457   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -2.0450    0.1696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3813   -1.2594   -0.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3606   -1.7845   -2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.4824    0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5838   -0.3044   -1.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4024   -0.5068   -3.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352   -1.3231   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864   -1.0469   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142    0.3353   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537    0.5127   -0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571    1.4599   -1.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9711    1.6313   -2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9238    2.7652   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451    1.1226   -1.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0743    2.1822   -1.7449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6606    1.9801   -1.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8084    2.8845   -1.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -4.9903    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -5.2933    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -6.5367    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -3.4886   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -3.2107    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -2.9455    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -0.6462    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -1.2580   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.9620    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -2.4524    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -1.1120    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.2615    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.9122    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    1.1388   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.5264   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.3493   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -2.3196   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.4951   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.1506    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    2.2150   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    1.0430   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    0.3946    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.8429    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.4202    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.3960   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -2.3836   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.9231    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -3.1183   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.0698   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.9987   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.7257   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.1506    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    0.2425   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -1.4827   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495   -0.4988   -3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -2.3756   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875   -1.8258   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    2.3047   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9804    2.0561   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0196    0.6800   -3.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0042    2.9525   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286    2.7138    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    3.6430   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    1.1448   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    3.1908   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    2.2023   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    2.2954   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    3.7877   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  0  0  0  0
 22 24  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 11  1  0  0  0  0
 11  7  1  0  0  0  0
 29 30  2  0  0  0  0
  6  5  1  0  0  0  0
 31 32  1  6  0  0  0
 28 29  1  0  0  0  0
 25 26  1  6  0  0  0
  7  6  1  0  0  0  0
 36 37  1  0  0  0  0
 25 19  1  0  0  0  0
 22 23  1  6  0  0  0
 34 35  1  0  0  0  0
 11 12  1  6  0  0  0
 35 36  1  0  0  0  0
  7  8  1  0  0  0  0
 36 18  1  0  0  0  0
 31 33  1  0  0  0  0
 19 18  1  0  0  0  0
 16 17  1  1  0  0  0
 24 69  1  1  0  0  0
  5 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 11  1  0  0  0  0
  8 10  1  0  0  0  0
 28 27  2  0  0  0  0
  5  4  1  0  0  0  0
 19 20  2  0  0  0  0
 12 13  1  0  0  0  0
 18 16  1  0  0  0  0
  4  2  1  0  0  0  0
 22 21  1  0  0  0  0
  2  3  2  0  0  0  0
 21 20  1  0  0  0  0
  2  1  1  0  0  0  0
  7 44  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 41  1  6  0  0  0
 28 74  1  0  0  0  0
 27 73  1  0  0  0  0
 34 81  1  1  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  1  0  0  0
 18 62  1  6  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 20 63  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 37 85  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
  8 45  1  6  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 13 54  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]4([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
UQQISWXMPCJXQY-DMDMSIRMSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.731

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.82859003729581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,6S,8R,9R,10R,14S,19R,21S)-21-hydroxy-5-(hydroxymethyl)-2,10,14,18,18-pentamethyl-17-oxo-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,15-dien-8-yl acetate

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.494288665666668

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.087103133805527

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3999867349607217

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
146.36300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,6S,8R,9R,10R,14S,19R,21S)-21-hydroxy-5-(hydroxymethyl)-6-isopropyl-2,10,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,15-dien-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    0.2162   -5.4597    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -4.9021    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -5.5651    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.5644    1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0451    1.1226   -1.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0743    2.1822   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    1.9801   -1.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8084    2.8845   -1.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8418   -5.2933    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1913   -2.9455    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3610   -0.9620    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1437    0.9122    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    1.1388   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.5264   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.3493   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -2.3196   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.4951   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.1506    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    2.2150   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    1.0430   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    0.3946    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.8429    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.4202    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.3960   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -2.3836   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.9231    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -3.1183   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.0698   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.9987   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.7257   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.1506    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    0.2425   -3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -1.4827   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495   -0.4988   -3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -2.3756   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875   -1.8258   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    2.3047   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9804    2.0561   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0196    0.6800   -3.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0042    2.9525   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286    2.7138    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    3.6430   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    1.1448   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    3.1908   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    2.2023   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    2.2954   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    3.7877   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0
 29 31  1  0
 31 34  1  0
 25 27  1  0
 25 34  1  0
 22 24  1  0
 16 15  1  0
 15 14  1  0
 14 11  1  0
 11  7  1  0
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 31 32  1  6
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 25 26  1  6
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 36 37  1  0
 25 19  1  0
 22 23  1  6
 34 35  1  0
 11 12  1  6
 35 36  1  0
  7  8  1  0
 36 18  1  0
 31 33  1  0
 19 18  1  0
 16 17  1  1
 24 69  1  1
  5 24  1  0
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 24 11  1  0
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 28 27  2  0
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 19 20  2  0
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 22 21  1  0
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 28 74  1  0
 27 73  1  0
 34 81  1  1
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 26 71  1  0
 26 72  1  0
 37 85  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 12 52  1  0
 12 53  1  0
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 33 79  1  0
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 17 59  1  0
 17 60  1  0
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  9 46  1  0
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 13 54  1  0
  1 38  1  0
  1 39  1  0
  1 40  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       0.216  -5.460   2.568  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.056  -4.902   1.460  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.821  -5.565   0.776  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.834  -3.564   1.345  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.572  -2.895   0.309  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.023  -2.631   0.762  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.284  -1.102   0.614  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.783  -0.784   0.370  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.658  -1.361   1.495  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.066   0.717   0.268  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.201  -0.636  -0.427  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.688  -0.896  -1.880  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.937  -2.261  -2.154  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.789   0.847  -0.320  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.432   1.151  -0.997  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.763   0.291  -0.476  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.013   0.750   1.004  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.107   0.526  -1.313  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.190  -0.546  -0.999  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.884  -1.646  -0.270  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.497  -2.045   0.170  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.381  -1.259  -0.569  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.361  -1.785  -2.036  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.005  -1.482   0.113  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.584  -0.304  -1.647  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.402  -0.507  -3.171  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.635  -1.323  -1.234  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.886  -1.047  -0.848  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.414   0.335  -0.836  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.554   0.513  -0.408  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.557   1.460  -1.433  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.971   1.631  -2.901  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.924   2.765  -0.685  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.045   1.123  -1.205  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.074   2.182  -1.745  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.661   1.980  -1.191  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.808   2.885  -1.897  0.00  0.00           O+0
HETATM   38  H   UNK     0       0.493  -4.990   3.515  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.842  -5.293   2.350  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.390  -6.537   2.648  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.534  -3.489  -0.608  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.708  -3.211   0.133  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.191  -2.946   1.799  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.023  -0.646   1.582  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.112  -1.258  -0.563  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.361  -0.962   2.471  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.591  -2.452   1.538  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.713  -1.112   1.335  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.637   1.262   1.115  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.144   0.912   0.254  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.665   1.139  -0.656  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.989  -0.526  -2.629  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.617  -0.349  -2.071  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.272  -2.320  -3.066  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.541   1.495  -0.781  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.741   1.151   0.733  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.234   2.215  -0.825  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.527   1.043  -2.083  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.970   0.395   1.399  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.024   1.843   1.084  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.240   0.420   1.700  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.837   0.396  -2.370  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.638  -2.384  -0.014  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.428  -1.923   1.257  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.380  -3.118  -0.029  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.070  -1.070  -2.736  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.361  -1.999  -2.426  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.188  -2.726  -2.124  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.838  -1.151   1.148  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.756   0.243  -3.636  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.943  -1.483  -3.381  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.349  -0.499  -3.715  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.366  -2.376  -1.308  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.588  -1.826  -0.570  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.300   2.305  -3.442  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.980   2.056  -2.972  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.020   0.680  -3.435  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.004   2.953  -0.705  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.629   2.714   0.369  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.449   3.643  -1.133  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.927   1.145  -0.107  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.391   3.191  -1.458  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.057   2.202  -2.840  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.682   2.295  -0.145  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.122   3.788  -1.717  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   24    4   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7   11    6    8   44                                             
CONECT    8    7    9   10   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   49   50   51                                             
CONECT   11   14    7   12   24                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   54                                                       
CONECT   14   15   11   55   56                                             
CONECT   15   16   14   57   58                                             
CONECT   16   22   15   17   18                                             
CONECT   17   16   59   60   61                                             
CONECT   18   36   19   16   62                                             
CONECT   19   25   18   20                                                  
CONECT   20   19   21   63                                                  
CONECT   21   22   20   64   65                                             
CONECT   22   16   24   23   21                                             
CONECT   23   22   66   67   68                                             
CONECT   24   22   69    5   11                                             
CONECT   25   27   34   26   19                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   28   73                                                  
CONECT   28   29   27   74                                                  
CONECT   29   31   30   28                                                  
CONECT   30   29                                                            
CONECT   31   29   34   32   33                                             
CONECT   32   31   75   76   77                                             
CONECT   33   31   78   79   80                                             
CONECT   34   31   25   35   81                                             
CONECT   35   34   36   82   83                                             
CONECT   36   37   35   18   84                                             
CONECT   37   36   85                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
    0.2162   -5.4597    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -4.9021    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -5.5651    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5724   -2.8946    0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0226   -2.6311    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -1.1019    0.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7830   -0.7842    0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6577   -1.3611    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7166    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.6364   -0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6884   -0.8958   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -2.2615   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 39  1  0
  1 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
19alpha-Acetoxy-7beta,28-dihydroxyarbor-1,9(11)-dien-3-one	ChEBI
19a-Acetoxy-7b,28-dihydroxyarbor-1,9(11)-dien-3-one	Generator
19Α-acetoxy-7β,28-dihydroxyarbor-1,9(11)-dien-3-one	Generator
Rubiarbonone e 19-acetic acid	Generator

Chemical Formula

C₃₂H₄₈O₅

Average Mass

512.7310 Da

Monoisotopic Mass

512.35017 Da

IUPAC Name

(1S,2S,5R,6S,8R,9R,10R,14S,19R,21S)-21-hydroxy-5-(hydroxymethyl)-2,10,14,18,18-pentamethyl-17-oxo-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,15-dien-8-yl acetate

Traditional Name

(1S,2S,5R,6S,8R,9R,10R,14S,19R,21S)-21-hydroxy-5-(hydroxymethyl)-6-isopropyl-2,10,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,15-dien-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]4([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1

InChI Key

UQQISWXMPCJXQY-DMDMSIRMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Rubia yunnanensis	JEOL database	Fan, J. -T., et al, J. Nat. Prod. 74, 2069 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
18-hydroxysteroid
1-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Steroid
Cyclohexenone
Cyclic alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

acetate ester (CHEBI:69505 )
enone (CHEBI:69505 )
diol (CHEBI:69505 )
pentacyclic triterpenoid (CHEBI:69505 )
cyclic terpene ketone (CHEBI:69505 )

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	4.79	ALOGPS
logP	4.49	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.36 m³·mol⁻¹	ChemAxon
Polarizability	59.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

26636282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69505

Good Scents ID

Not Available

References

General References

Fan, J. -T., et al. (2011). Fan, J. -T., et al, J. Nat. Prod. 74, 2069 (2011). J. Nat. Prod..

Showing NP-Card for rubiarbonone E 19-acetate (NP0036217)

MOL for NP0036217 (rubiarbonone E 19-acetate)

3D MOL for NP0036217 (rubiarbonone E 19-acetate)

3D SDF for NP0036217 (rubiarbonone E 19-acetate)

3D-SDF for NP0036217 (rubiarbonone E 19-acetate)

PDB for NP0036217 (rubiarbonone E 19-acetate)

3D PDB for NP0036217 (rubiarbonone E 19-acetate)

SMILES for NP0036217 (rubiarbonone E 19-acetate)

INCHI for NP0036217 (rubiarbonone E 19-acetate)

Structure for NP0036217 (rubiarbonone E 19-acetate)

3D Structure for NP0036217 (rubiarbonone E 19-acetate)