NP-MRD: Showing NP-Card for Colocynthenin E (NP0044629)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-02-24 21:09:45 UTC

Updated at

2022-02-24 21:09:45 UTC

NP-MRD ID

NP0044629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colocynthenin E

Description

Colocynthenin e belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, colocynthenin e is considered to be a sterol. Based on a literature review very few articles have been published on Colocynthenin e.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222092D          

 42 44  0  0  1  0            999 V2000
   -0.5087   -2.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5099   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8467   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8777   -2.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9169   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -4.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0923   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -4.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5476   -3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -1.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -2.9211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9108   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -3.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -4.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -4.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -5.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -5.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -6.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -5.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 29  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
    6.0518   -0.0190    3.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.8305    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956   -2.0339    1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759   -0.2963    0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592   -0.9411   -0.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3688    0.1231   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -2.0333   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -1.4716   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.2674   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -0.6046   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -1.7560   -1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.4105   -1.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8106    0.4079   -3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    1.6170   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -0.0686   -0.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3592   -0.0433    0.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8724   -1.1873    1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.4278    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    0.2139    0.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700   -1.2405    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    0.9988    0.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8551    0.3654    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -0.7267    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -0.6425    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355   -1.7808    0.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7780   -2.1951   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -3.0442    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299   -1.6692    1.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    0.6049   -0.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5230    1.6312    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601    1.3403    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4702    0.5249   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747    2.0179    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.1323   -0.3009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4089    2.5795   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    0.4552   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.1759   -2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    0.5133   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    0.7442   -0.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1468    2.1728   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.9152    2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.5473    3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461    0.3086    3.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    1.1401   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963   -0.0663   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.0783   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441   -1.5998   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -2.3357   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -2.9481    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -1.9443   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -2.2369   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    0.1347    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.4740   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    1.3189   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.3954   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -0.4628   -3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    1.6530   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -1.0831   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.7544    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -1.9989    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    1.4537    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.2361    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.5481    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.5546   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -1.8865    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    2.0051    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    0.0223    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.1260    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -1.6083    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -2.7021   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -2.9565   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -1.3848   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -2.9504    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095   -3.9332    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -3.0954    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956   -1.2245    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    0.4063   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747    1.7695    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    2.6669    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8825    1.8558    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    2.6306   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    2.8950   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    3.2915    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -0.4492   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    1.3908   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    2.8441   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.5903   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    2.2113    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 31 32  2  0
 29 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  1
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  1
 15 12  1  0
 12 13  1  0
 12 14  1  1
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  5  1  0
  5  6  1  0
  5  7  1  0
  5  4  1  1
  4  2  1  0
  2  1  1  0
  2  3  2  0
 39 15  1  0
 39 19  1  0
 34 21  1  0
 15 58  1  6
 16 59  1  6
 17 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  1
 22 67  1  0
 22 68  1  0
 23 69  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
  9 52  1  0
  9 53  1  0
  8 50  1  0
  8 51  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652302242222092D          

 42 44  0  0  1  0            999 V2000
   -0.5087   -2.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5099   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8467   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8777   -2.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9169   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -4.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0923   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -4.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5476   -3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -1.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -2.9211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9108   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -3.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -4.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -4.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -5.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -5.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -6.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -5.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 29  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044629

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O9/c1-17(32)40-26(2,3)13-12-22(34)31(9,39)25-20(33)15-28(6)21-11-10-18(27(4,5)38)19(14-24(36)37)30(21,8)23(35)16-29(25,28)7/h10,19-21,25,33,38-39H,11-16H2,1-9H3,(H,36,37)/t19-,20-,21+,25+,28+,29-,30+,31+/m1/s1

> <INCHI_KEY>
DOKSZSLDXMZOOW-SKCDPEBHSA-N

> <FORMULA>
C31H48O9

> <MOLECULAR_WEIGHT>
564.716

> <EXACT_MASS>
564.329833126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.44313884228677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-(acetyloxy)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-7-(2-hydroxypropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-1H,2H,3H,3aH,4H,5H,5aH,6H,9H,9aH,9bH-cyclopenta[a]naphthalen-6-yl]acetic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.045933124333331

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.947434207566484

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3781345310258395

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1066327209377875

> <JCHEM_POLAR_SURFACE_AREA>
158.42999999999998

> <JCHEM_REFRACTIVITY>
148.59319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-(acetyloxy)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-7-(2-hydroxypropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-1H,2H,3H,4H,6H,9H,9aH-cyclopenta[a]naphthalen-6-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  H   UNK     0      -0.950  -3.862   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.470  -4.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.357  -2.923   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.952  -2.111   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.783  -2.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.777  -3.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.447  -2.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.316  -3.565   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       3.505  -4.874   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       5.128  -2.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.667  -2.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.395  -3.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.584  -4.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.312  -6.327   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.851  -6.375   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.579  -7.732   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.662  -5.066   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.044  -4.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.772  -6.279   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.233  -6.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.961  -7.588   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.694  -6.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.966  -4.826   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.022  -6.043   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.934  -3.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.473  -3.757   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.886  -5.248   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.982  -2.170   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.706  -5.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.700  -4.277   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.288  -6.629   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.882  -6.447   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.609  -7.963   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.331  -5.926   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.507  -6.920   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.234  -8.435   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.750  -8.708   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.718  -8.162   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.961  -9.951   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.137 -10.945   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.864 -12.461   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.586 -10.424   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23   29                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   23                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   18                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13    8   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    2    6   24                                             
CONECT   24   23                                                            
CONECT   25   12   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    2   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₉

Average Mass

564.7160 Da

Monoisotopic Mass

564.32983 Da

IUPAC Name

2-[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-(acetyloxy)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-7-(2-hydroxypropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-1H,2H,3H,3aH,4H,5H,5aH,6H,9H,9aH,9bH-cyclopenta[a]naphthalen-6-yl]acetic acid

Traditional Name

[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-(acetyloxy)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-7-(2-hydroxypropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-1H,2H,3H,4H,6H,9H,9aH-cyclopenta[a]naphthalen-6-yl]acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H48O9/c1-17(32)40-26(2,3)13-12-22(34)31(9,39)25-20(33)15-28(6)21-11-10-18(27(4,5)38)19(14-24(36)37)30(21,8)23(35)16-29(25,28)7/h10,19-21,25,33,38-39H,11-16H2,1-9H3,(H,36,37)/t19-,20-,21+,25+,28+,29-,30+,31+/m1/s1

InChI Key

DOKSZSLDXMZOOW-SKCDPEBHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Trichosanthes cucumeroides	Linington's dataset npmrd_submissions_20220207	33269591

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
Dicarboxylic acid or derivatives
Acyloin
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.16	ALOGPS
logP	2.05	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.59 m³·mol⁻¹	ChemAxon
Polarizability	61.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113385103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Colocynthenin E (NP0044629)

MOL for NP0044629 (Colocynthenin E)

3D MOL for NP0044629 (Colocynthenin E)

3D SDF for NP0044629 (Colocynthenin E)

3D-SDF for NP0044629 (Colocynthenin E)

PDB for NP0044629 (Colocynthenin E)

3D PDB for NP0044629 (Colocynthenin E)

SMILES for NP0044629 (Colocynthenin E)

INCHI for NP0044629 (Colocynthenin E)

Structure for NP0044629 (Colocynthenin E)

3D Structure for NP0044629 (Colocynthenin E)