NP-MRD: Showing NP-Card for Eryloside F (NP0076523)

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Record Information

Version

2.0

Created at

2022-04-28 21:42:28 UTC

Updated at

2022-04-28 21:42:28 UTC

NP-MRD ID

NP0076523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eryloside F

Description

(2S,5S,7S,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Eryloside F is found in Erylus formosus. Based on a literature review very few articles have been published on (2S,5S,7S,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223422D          

 53 58  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  1  0  0  0
 12 26  1  6  0  0  0
 11 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 33  1  6  0  0  0
 34 33  1  6  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
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 44 49  1  6  0  0  0
 43 50  1  6  0  0  0
 42 51  1  1  0  0  0
 38 52  1  6  0  0  0
 37 53  1  6  0  0  0
M  END

     RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
   10.0703    2.4064   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    2.9621   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2819    4.1358   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092    2.5464    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245    1.4188    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1693    0.4144    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581   -0.1399    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2088   -0.8884   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -0.9918   -0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7584   -2.3418    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -2.7237    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.7230   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9616   -2.1333   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -3.1806   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -1.4563   -2.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.4290    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.3143   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    0.7861   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    0.6374   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   -0.4650    0.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0848   -0.1971    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.2614   -0.6159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0860    1.1225   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.2981   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.9957   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -1.2369   -0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1824   -0.4961   -1.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -0.9874   -1.5982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5021   -1.5615   -2.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862   -2.6339   -2.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672   -2.1046   -2.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7268   -2.7670   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4777   -0.3616   -3.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2546    1.5429    2.4655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6111    0.1520    2.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1812    0.1830    4.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850    2.5274    2.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0538    2.2852    3.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3349    2.4711    1.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6137    2.1233    1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9176    1.6207    0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3832    2.2090   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.5340    0.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3619   -1.2614    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.8202    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -0.3963    0.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2879   -1.4573    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -2.2373    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5217   -1.6632    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0239   -0.2140   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2130   -3.1342   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -2.4075    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -3.7665    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4687    0.9710   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.7588   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    0.5109   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    1.5862   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -0.7002    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0430   -0.6066    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    1.2108   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    1.2879   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6974   -0.2480   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7030    0.2185   -3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    0.9867   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791    1.9831   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    1.8930    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -0.4513    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400   -0.3322    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870   -0.3789    4.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9269    3.5352    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4969    3.1403    4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4742    3.5242    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6410    2.5195   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4510   -2.3414    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -0.9446    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4353   -2.1929    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -1.0178    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9765   -3.0883    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
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  2  1  1  0
  2  3  1  0
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  9 10  1  0
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 40100  1  0
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 41102  1  0
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 46107  1  1
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 49109  1  0
 49110  1  0
 49111  1  0
 50112  1  0
 50113  1  0
 50114  1  0
 51115  1  1
 52116  1  0
 52117  1  0
 53118  1  0
 53119  1  0
M  END


  Mrv1652304282223422D          

 53 58  0  0  1  0            999 V2000
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    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1327    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  1  0  0  0
 12 26  1  6  0  0  0
 11 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 33  1  6  0  0  0
 34 33  1  6  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
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 44 49  1  6  0  0  0
 43 50  1  6  0  0  0
 42 51  1  1  0  0  0
 38 52  1  6  0  0  0
 37 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C(O)=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O12/c1-21(2)9-8-10-22(3)23-14-18-41(37(48)49)25-11-12-28-38(4,5)29(15-16-39(28,6)24(25)13-17-40(23,41)7)52-36-34(30(44)26(43)20-50-36)53-35-33(47)32(46)31(45)27(19-42)51-35/h9,22-23,26-36,42-47H,8,10-20H2,1-7H3,(H,48,49)/t22-,23-,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,39-,40-,41+/m1/s1

> <INCHI_KEY>
SQBRQTUQYPGKII-OOYPWWAESA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.967

> <EXACT_MASS>
750.455427565

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.36255655341628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.987028770666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.11593496970393

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.555692699481217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873343

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
195.12600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.189   4.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.714   4.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.654  -0.084   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.039   0.119   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.533   3.300   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   30                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   27                                             
CONECT   12   11   13   15   26                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   12                                                            
CONECT   27   11   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    5                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   53                                                  
CONECT   38   37   39   52                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   42                                                            
CONECT   52   38                                                            
CONECT   53   37                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2S,5S,7S,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-11-carboxylate	Generator

Chemical Formula

C₄₁H₆₆O₁₂

Average Mass

750.9670 Da

Monoisotopic Mass

750.45543 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C(O)=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]1CC3

InChI Identifier

InChI=1S/C41H66O12/c1-21(2)9-8-10-22(3)23-14-18-41(37(48)49)25-11-12-28-38(4,5)29(15-16-39(28,6)24(25)13-17-40(23,41)7)52-36-34(30(44)26(43)20-50-36)53-35-33(47)32(46)31(45)27(19-42)51-35/h9,22-23,26-36,42-47H,8,10-20H2,1-7H3,(H,48,49)/t22-,23-,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,39-,40-,41+/m1/s1

InChI Key

SQBRQTUQYPGKII-OOYPWWAESA-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, 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
Erylus formosus	-	KNApSAcK

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
Steroidal glycoside
Steroid acid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	3.54	ALOGPS
logP	3.99	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.13 m³·mol⁻¹	ChemAxon
Polarizability	84.36 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

162880442

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Eryloside F (NP0076523)

MOL for NP0076523 (Eryloside F)

3D MOL for NP0076523 (Eryloside F)

3D SDF for NP0076523 (Eryloside F)

3D-SDF for NP0076523 (Eryloside F)

PDB for NP0076523 (Eryloside F)

3D PDB for NP0076523 (Eryloside F)

SMILES for NP0076523 (Eryloside F)

INCHI for NP0076523 (Eryloside F)

Structure for NP0076523 (Eryloside F)

3D Structure for NP0076523 (Eryloside F)