NP-MRD: Showing NP-Card for Acantrifoic acid A (NP0026752)

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Record Information

Version

2.0

Created at

2021-06-19 18:33:38 UTC

Updated at

2021-06-29 23:52:29 UTC

NP-MRD ID

NP0026752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acantrifoic acid A

Provided By

JEOL Database JEOL Logo

Description

Acantrifoic acid A is also known as acantrifoate a. Acantrifoic acid A is found in Acanthopanax trifoliatus. Acantrifoic acid A was first documented in 2003 (PMID: 14646325). Based on a literature review very few articles have been published on Acantrifoic acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120333D          

 87 91  0  0  0  0            999 V2000
   -0.6276    5.5044   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    5.1656    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    5.4862   -0.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8378    6.4187    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    4.4464    1.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9793    5.4603    2.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0349    4.9133    3.7003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9659    3.4098    3.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001    2.7864    4.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    2.6432    5.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    2.4048    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    2.6967    3.9752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3751    1.2613    3.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3721    1.1629    1.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7330    1.7907    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    2.0017    1.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8796    1.9639   -0.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9201    0.5365   -0.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2132   -0.3616   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3495   -1.7785   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9356   -2.6285   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.5656   -2.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0345   -2.8205   -3.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3224   -3.3994   -2.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3620   -2.4034   -2.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -2.4243   -4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -1.3451   -4.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -3.1993   -4.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -3.7148   -1.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3201   -4.9658   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -4.0377   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -3.3153   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -5.2474   -1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -2.4490   -0.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5388   -2.6187    1.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4210   -1.2515    1.8165 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2350   -0.3725    1.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0602   -1.0190    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    3.4295    1.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5801    6.0117   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    5.3030    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    4.5824   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    5.9212   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    7.1536    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    3.9182    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    6.4720    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    5.5337    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    5.1579    4.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    5.3767    3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    2.0653    3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    2.6476    5.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    3.2588    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    0.7006    3.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5871    1.2806    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    1.7780    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    2.8365    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.5176    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    2.4795   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    2.4966   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    0.1074   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.6131   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.1480   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.0109   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -3.2926    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -3.2734   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.2240   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.7672   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -3.5848   -3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -2.5376   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -4.3157   -3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.3739   -5.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -1.5079   -3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -0.3683   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -5.2365    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -5.8371   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -4.8498   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -5.2898   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -1.6964   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -3.2667    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -3.1097    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.7421    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -1.4092    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.9900    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.5489    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -2.0786    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    3.8927    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
 29 30  1  0  0  0  0
 19 37  1  0  0  0  0
 24 25  1  0  0  0  0
 29 34  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 37 38  1  1  0  0  0
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  8  9  1  6  0  0  0
 25 26  1  0  0  0  0
 19 18  1  0  0  0  0
 26 27  1  0  0  0  0
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  9 10  2  0  0  0  0
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 31 33  1  0  0  0  0
 23 24  1  0  0  0  0
 34 79  1  1  0  0  0
 23 22  1  0  0  0  0
 19 63  1  6  0  0  0
 39  8  1  0  0  0  0
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 14 13  1  0  0  0  0
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  5 39  1  0  0  0  0
 12  8  1  0  0  0  0
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  2  1  2  3  0  0  0
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M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
   -0.6276    5.5044   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    5.1656    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    5.4862   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    6.4187    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    4.4464    1.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9793    5.4603    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    4.9133    3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    3.4098    3.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001    2.7864    4.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    2.6432    5.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    2.4048    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    2.6967    3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.2613    3.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.1629    1.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7330    1.7907    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    2.0017    1.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5649   -1.5656   -2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -2.8205   -3.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -3.3994   -2.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3620   -2.4034   -2.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0712   -1.3451   -4.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -3.1993   -4.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0205    2.4966   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1347    0.1480   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.0109   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -3.2926    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -3.2734   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.2240   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.7672   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -3.5848   -3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -2.5376   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -4.3157   -3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.3739   -5.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -1.5079   -3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -0.3683   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -5.2365    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -5.8371   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -4.8498   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -5.2898   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -1.6964   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -3.2667    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -3.1097    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.7421    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -1.4092    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.9900    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.5489    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -2.0786    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    3.8927    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 29 30  1  0
 19 37  1  0
 24 25  1  0
 29 34  1  0
 20 21  1  6
 20 22  1  0
 37 38  1  1
 20 34  1  0
  8  9  1  6
 25 26  1  0
 19 18  1  0
 26 27  1  0
 37 14  1  0
 26 28  2  0
 16 17  1  0
 31 32  2  0
 17 18  1  0
  9 10  2  0
  9 11  1  0
 16 14  1  0
 31 33  1  0
 23 24  1  0
 34 79  1  1
 23 22  1  0
 19 63  1  6
 39  8  1  0
 24 29  1  0
 20 19  1  0
 16 39  1  0
 14 13  1  0
 13 12  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5 39  1  0
 12  8  1  0
  5  2  1  0
 34 35  1  0
  2  3  1  0
 29 31  1  1
  2  1  2  3
 35 36  1  0
  3  4  1  0
 14 15  1  6
 16 58  1  1
 11 50  1  0
 23 69  1  0
 23 70  1  0
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 35 80  1  0
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 17 59  1  0
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 18 62  1  0
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 12 51  1  0
 12 52  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 21 64  1  0
 21 65  1  0
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 38 84  1  0
 38 85  1  0
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 27 72  1  0
 27 73  1  0
 27 74  1  0
 33 78  1  0
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  7 48  1  0
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  6 46  1  0
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  5 45  1  6
  3 42  1  0
  3 43  1  0
  1 40  1  0
  1 41  1  0
  4 44  1  0
M  END


  Mrv1652306192120333D          

 87 91  0  0  0  0            999 V2000
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   -1.8047    5.1656    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    5.4862   -0.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8378    6.4187    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    4.4464    1.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9793    5.4603    2.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0349    4.9133    3.7003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9659    3.4098    3.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001    2.7864    4.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1853    2.4048    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    2.6967    3.9752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3751    1.2613    3.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3721    1.1629    1.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7330    1.7907    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    2.0017    1.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3495   -1.7785   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0345   -2.8205   -3.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3224   -3.3994   -2.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3620   -2.4034   -2.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -2.4243   -4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -1.3451   -4.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -3.1993   -4.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -3.7148   -1.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3201   -4.9658   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -4.0377   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -3.3153   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2350   -0.3725    1.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3251    5.3030    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2521   -3.5848   -3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -2.5376   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3498   -1.4092    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.9900    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 39  8  1  0  0  0  0
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  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 39  1  0  0  0  0
 12  8  1  0  0  0  0
  5  2  1  0  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
 29 31  1  1  0  0  0
  2  1  2  3  0  0  0
 35 36  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  6  0  0  0
 16 58  1  1  0  0  0
 11 50  1  0  0  0  0
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 30 75  1  0  0  0  0
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 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 33 78  1  0  0  0  0
 39 87  1  1  0  0  0
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  6 46  1  0  0  0  0
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  5 45  1  6  0  0  0
  3 42  1  0  0  0  0
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  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])O[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
LIKVRUAPPXCRHS-ZESURFQCSA-N

> <FORMULA>
C32H48O7

> <MOLECULAR_WEIGHT>
544.729

> <EXACT_MASS>
544.340003886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.460405906940494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.991785932666667

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.878860568146694

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.262837455138939

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9758466890457975

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
145.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
   -0.6276    5.5044   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    5.1656    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    5.4862   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    6.4187    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    4.4464    1.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9793    5.4603    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    4.9133    3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    3.4098    3.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001    2.7864    4.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    2.6432    5.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    2.4048    3.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    2.6967    3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.2613    3.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.1629    1.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7330    1.7907    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    2.0017    1.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8796    1.9639   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    0.5365   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.3616   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0345   -2.8205   -3.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0712   -1.3451   -4.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -3.1993   -4.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -3.7148   -1.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3201   -4.9658   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -4.0377   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6518   -2.4490   -0.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5388   -2.6187    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -1.2515    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.3725    1.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0602   -1.0190    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    3.4295    1.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5801    6.0117   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    5.3030    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7751    2.4795   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    2.4966   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    0.1074   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.6131   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.1480   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.0109   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -3.2926    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -3.2734   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.2240   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.7672   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -3.5848   -3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -2.5376   -4.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -4.3157   -3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.3739   -5.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -1.5079   -3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -0.3683   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -5.2365    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3498   -1.4092    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1441   -2.0786    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    3.8927    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.628   5.504  -0.452  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.805   5.166   0.105  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.100   5.486  -0.601  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.838   6.419   0.173  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.954   4.446   1.440  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.979   5.460   2.616  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.035   4.913   3.700  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.966   3.410   3.412  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.200   2.786   4.082  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.350   2.643   5.287  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.185   2.405   3.258  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.271   2.697   3.975  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.375   1.261   3.417  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.372   1.163   1.850  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.733   1.791   1.391  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.842   2.002   1.276  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.880   1.964  -0.255  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.920   0.537  -0.811  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.213  -0.362  -0.266  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.350  -1.779  -0.986  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.936  -2.628  -0.828  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.565  -1.566  -2.516  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.034  -2.821  -3.265  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.322  -3.399  -2.675  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.362  -2.403  -2.859  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.033  -2.424  -4.043  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.071  -1.345  -4.057  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.827  -3.199  -4.965  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.189  -3.715  -1.159  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.320  -4.966  -0.924  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.616  -4.038  -0.687  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.367  -3.315  -0.050  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.059  -5.247  -1.087  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.652  -2.449  -0.399  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.539  -2.619   1.131  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.421  -1.252   1.817  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.235  -0.373   1.321  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.060  -1.019   1.901  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.868   3.430   1.869  0.00  0.00           C+0
HETATM   40  H   UNK     0      -0.580   6.012  -1.412  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.325   5.303   0.025  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.703   4.582  -0.733  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.937   5.921  -1.593  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.232   7.154   0.370  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.915   3.918   1.411  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.673   6.472   2.327  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.000   5.534   3.010  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.401   5.158   4.703  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.046   5.377   3.589  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.880   2.065   3.861  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.232   2.648   5.071  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.182   3.259   3.740  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.461   0.701   3.841  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.285   0.800   3.820  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.587   1.281   1.846  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.879   1.778   0.310  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.839   2.837   1.689  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.765   1.518   1.601  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.775   2.479  -0.619  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.021   2.497  -0.678  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.902   0.107  -0.591  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.858   0.613  -1.901  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.135   0.148  -0.574  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.833  -2.011  -0.744  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.911  -3.293   0.036  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.124  -3.273  -1.690  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.365  -1.224  -2.987  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.301  -0.767  -2.678  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.252  -3.585  -3.281  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.201  -2.538  -4.312  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.597  -4.316  -3.215  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.611  -1.374  -5.008  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.786  -1.508  -3.246  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.591  -0.368  -3.957  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.290  -5.237   0.137  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.717  -5.837  -1.459  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.296  -4.850  -1.275  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.976  -5.290  -0.740  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.446  -1.696  -0.537  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.705  -3.267   1.410  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.431  -3.110   1.533  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.374  -0.742   1.648  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.350  -1.409   2.900  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.081  -0.990   2.993  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.977  -0.549   1.542  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.144  -2.079   1.668  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.092   3.893   1.615  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    5    3    1                                                  
CONECT    3    2    4   42   43                                             
CONECT    4    3   44                                                       
CONECT    5    6   39    2   45                                             
CONECT    6    7    5   46   47                                             
CONECT    7    8    6   48   49                                             
CONECT    8    9   39    7   12                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   50                                                       
CONECT   12   13    8   51   52                                             
CONECT   13   14   12   53   54                                             
CONECT   14   37   16   13   15                                             
CONECT   15   14   55   56   57                                             
CONECT   16   17   14   39   58                                             
CONECT   17   16   18   59   60                                             
CONECT   18   19   17   61   62                                             
CONECT   19   37   18   63   20                                             
CONECT   20   21   22   34   19                                             
CONECT   21   20   64   65   66                                             
CONECT   22   20   23   67   68                                             
CONECT   23   24   22   69   70                                             
CONECT   24   25   23   29   71                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   72   73   74                                             
CONECT   28   26                                                            
CONECT   29   30   34   24   31                                             
CONECT   30   29   75   76   77                                             
CONECT   31   32   33   29                                                  
CONECT   32   31                                                            
CONECT   33   31   78                                                       
CONECT   34   29   20   79   35                                             
CONECT   35   34   36   80   81                                             
CONECT   36   37   35   82   83                                             
CONECT   37   36   19   38   14                                             
CONECT   38   37   84   85   86                                             
CONECT   39    8   16    5   87                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
Acantrifoate a	Generator

Chemical Formula

C₃₂H₄₈O₇

Average Mass

544.7290 Da

Monoisotopic Mass

544.34000 Da

IUPAC Name

(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

Traditional Name

(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])O[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1

InChI Key

LIKVRUAPPXCRHS-ZESURFQCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Eleutherococcus trifoliatus	JEOL database	Kiem, P. V., et al, Chem. Pharm. Bull. 51, 1432 (2003)

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
18-hydroxysteroid
18-oxosteroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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	4	ALOGPS
logP	4.99	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.27 m³·mol⁻¹	ChemAxon
Polarizability	60.46 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	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

33823860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91886677

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kiem PV, Cai XF, Minh CV, Lee JJ, Kim YH: Lupane-triterpene carboxylic acids from the leaves of Acanthopanax trifoliatus. Chem Pharm Bull (Tokyo). 2003 Dec;51(12):1432-5. doi: 10.1248/cpb.51.1432. [PubMed:14646325 ]
Kiem, P. V., et al. (2003). Kiem, P. V., et al, Chem. Pharm. Bull. 51, 1432 (2003). Chem. Pharm. Bull..

Showing NP-Card for Acantrifoic acid A (NP0026752)

MOL for NP0026752 (Acantrifoic acid A)

3D MOL for NP0026752 (Acantrifoic acid A)

3D SDF for NP0026752 (Acantrifoic acid A)

3D-SDF for NP0026752 (Acantrifoic acid A)

PDB for NP0026752 (Acantrifoic acid A)

3D PDB for NP0026752 (Acantrifoic acid A)

SMILES for NP0026752 (Acantrifoic acid A)

INCHI for NP0026752 (Acantrifoic acid A)

Structure for NP0026752 (Acantrifoic acid A)

3D Structure for NP0026752 (Acantrifoic acid A)