NP-MRD: Showing NP-Card for (6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate (NP0289590)

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Record Information

Version

2.0

Created at

2022-09-09 19:51:28 UTC

Updated at

2022-09-09 19:51:29 UTC

NP-MRD ID

NP0289590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

Description

(6-{[9,14-Dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. (6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate is found in Astragalus kahiricus. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus (6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121512092D          

 48 53  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
  -10.1709    3.6908   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2738    2.6526   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8337    1.7195   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    2.6562   -1.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601    1.7899   -2.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116    0.4506   -1.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8131   -0.3054   -2.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -1.3435   -1.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6263   -0.7794   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -1.0236   -0.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5556    0.2930   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.7542    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -0.2874    1.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2017    0.0285    2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -0.0353    1.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0594    1.2829    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    1.4287    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.1498    1.2406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9255   -0.3012    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    0.0187    1.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5992    1.1357    0.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3559    2.2483    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    1.6218   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    2.5708   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    1.9787   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    1.8568   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0226    2.3418   -2.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5475    1.2634   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8215    0.1374   -1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -1.1771    0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8632   -2.0543    0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.9662    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.8189    0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7144   -0.2875   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -1.0832    0.5696 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7840   -2.4876    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -2.6529    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164   -3.9516    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.6731    1.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9233   -1.6726    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -3.1210    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.9861    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4908   -2.2095   -0.8954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1302   -2.6131   -2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5092   -1.4310   -0.0961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9823   -0.8476    1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0088   -0.3218   -1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6137   -1.0362   -2.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0214    3.1148   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    1.6853   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    2.3130   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6459   -1.9265   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.6733   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    0.2527   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    1.1023   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    1.2508    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    1.6035    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.7539    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7876    1.4244   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8930    2.1015    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5427    0.5389    3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -0.5511    3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -1.2316    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -0.4201    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    0.7809    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273    2.7147    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429    1.8015    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.0807    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    2.2119   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.8363   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    3.5084   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    2.9195   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    1.6312    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    1.7888   -3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349    2.1782   -3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471    3.4429   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3999    1.9535   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    1.0099    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611   -0.5598   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -0.9283   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0493   -4.5387   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0066   -3.6767    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -3.0397    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -3.6221    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.5886    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -0.1788    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5273   -2.5686   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -2.0852    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7770    0.2407   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5493   -1.2540   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
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 34 91  1  0
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 37 96  1  6
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 39 98  1  1
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 19 68  1  0
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 12 59  1  0
 12 60  1  0
 11 57  1  0
 11 58  1  0
 10 56  1  6
  8 55  1  6
  6 54  1  1
  5 52  1  0
  5 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 47109  1  1
 48110  1  0
 45107  1  1
 46108  1  0
 43105  1  1
 44106  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
M  END


  Mrv0541 04121512092D          

 48 53  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)CO)C1C(O)CC2(C)C3CC(O)C4C5(CC35CCC12C)CCC(OC1OC(COC(C)=O)C(O)C(O)C1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O10/c1-20(17-39)9-8-10-21(2)28-24(42)16-36(7)26-15-23(41)32-34(4,5)27(11-12-38(32)19-37(26,38)14-13-35(28,36)6)48-33-31(45)30(44)29(43)25(47-33)18-46-22(3)40/h9,21,23-33,39,41-45H,8,10-19H2,1-7H3

> <INCHI_KEY>
JGDWBSJNGPNYBL-UHFFFAOYSA-N

> <FORMULA>
C38H62O10

> <MOLECULAR_WEIGHT>
678.904

> <EXACT_MASS>
678.434298196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.62170052523723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.319651393333333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.206684248841029

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211248842702874

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5102621190791871

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
178.5577

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.898   3.061   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.873   3.444   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.382   4.350   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.905   2.902   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.421   2.631   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.944   1.183   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.414   3.808   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.335   7.247   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.304   7.789   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.682   5.435   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11   32                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   32                                             
CONECT   15   14                                                            
CONECT   16   14   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28   29                                             
CONECT   28   27   29                                                       
CONECT   29   28   16   27   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   10   14   33                                             
CONECT   33   32                                                            
CONECT   34   24   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   35   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid	Generator
(6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₃₈H₆₂O₁₀

Average Mass

678.9040 Da

Monoisotopic Mass

678.43430 Da

IUPAC Name

(6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

Traditional Name

(6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)CO)C1C(O)CC2(C)C3CC(O)C4C5(CC35CCC12C)CCC(OC1OC(COC(C)=O)C(O)C(O)C1O)C4(C)C

InChI Identifier

InChI=1S/C38H62O10/c1-20(17-39)9-8-10-21(2)28-24(42)16-36(7)26-15-23(41)32-34(4,5)27(11-12-38(32)19-37(26,38)14-13-35(28,36)6)48-33-31(45)30(44)29(43)25(47-33)18-46-22(3)40/h9,21,23-33,39,41-45H,8,10-19H2,1-7H3

InChI Key

JGDWBSJNGPNYBL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astragalus kahiricus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
26-hydroxysteroid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
6-hydroxysteroid
16-hydroxysteroid
Hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Monosaccharide
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.81	ALOGPS
logP	2.32	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.56 m³·mol⁻¹	ChemAxon
Polarizability	77.62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72795188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate (NP0289590)

MOL for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D MOL for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D SDF for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D-SDF for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

PDB for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D PDB for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

SMILES for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

INCHI for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

Structure for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D Structure for NP0289590 ((6-{[9,14-dihydroxy-15-(7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)