NP-MRD: Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate (NP0291102)

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Record Information

Version

2.0

Created at

2022-09-09 22:04:11 UTC

Updated at

2022-09-09 22:04:11 UTC

NP-MRD ID

NP0291102

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate

Description

Cumingianoside I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Cumingianoside I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200042D          

 52 57  0  0  1  0            999 V2000
    5.0797   -4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -3.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -4.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6434   -3.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9237   -4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2994   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -4.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1866    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    3.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    3.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5633    3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    3.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4267   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 34 49  1  0  0  0  0
 14 49  1  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  6  0  0  0
 12 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END

     RDKit          2D

118123  0  0  0  0  0  0  0  0999 V2000
   -3.5037    9.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    8.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    7.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    6.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298    4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    5.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712    2.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    2.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7273    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0524    4.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    6.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166    3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4330    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6112    5.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   10.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0
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  5 51  1  0
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 39100  1  0
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 40101  1  0
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 41103  1  1
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 44106  1  0
 46107  1  0
 46108  1  0
 46109  1  0
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 26 80  1  0
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 23 76  1  0
 23 77  1  0
 18 68  1  0
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 18 70  1  0
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 16 67  1  6
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 14 64  1  1
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  8 59  1  1
  9 60  1  0
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 10 62  1  0
  6 57  1  6
  7 58  1  0
  5 56  1  1
  1 53  1  0
  1 54  1  0
  1 55  1  0
 51117  1  6
 52118  1  0
 50114  1  0
 50115  1  0
 50116  1  0
M  END


  Mrv1652309102200042D          

 52 57  0  0  1  0            999 V2000
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    4.2676   -3.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -4.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6434   -3.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9237   -4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2994   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -4.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1866    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    3.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    3.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5633    3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    3.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4267   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 34 49  1  0  0  0  0
 14 49  1  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  6  0  0  0
 12 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0291102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@]23C[C@@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O12/c1-20(16-24(44)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(49-21(2)42)35(4,5)27(37)17-29(38(26,40)9)52-34-31(46)32(50-22(3)43)30(45)25(18-41)51-34/h20,23-34,41,44-48H,10-19H2,1-9H3/t20-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+,37-,38+,39+,40-/m1/s1

> <INCHI_KEY>
RVLZXAPHPWBNFL-JRLDEBSNSA-N

> <FORMULA>
C40H66O12

> <MOLECULAR_WEIGHT>
738.956

> <EXACT_MASS>
738.455427565

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70761423273403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14S,15R)-3-{[(2R,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl acetate

> <JCHEM_LOGP>
2.2129240696666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.867655787495242

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188325528308544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981102913291001

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
187.97410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14S,15R)-3-{[(2R,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.482  -7.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.966  -7.378   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.974  -8.556   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.443  -5.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.927  -5.659   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.934  -6.836   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.458  -8.284   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.418  -6.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.426  -7.742   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.910  -7.471   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.895  -5.117   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.888  -3.939   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.852  -2.124   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.714  -1.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.883   1.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.360   2.854   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.399   1.134   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.311   1.583   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.215   2.809   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.109   4.447   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.054   5.662   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.580   5.452   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.474   7.089   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.052   7.299   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.419   8.305   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.364   9.520   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.203   9.250   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.635   7.359   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.841  -1.043   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.404  -4.210   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.397  -3.033   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   16   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   49                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   37                                             
CONECT   33   32   34                                                       
CONECT   34   33   32   35   49                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   34   14   29   50                                             
CONECT   50   49                                                            
CONECT   51   12    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆O₁₂

Average Mass

738.9560 Da

Monoisotopic Mass

738.45543 Da

IUPAC Name

(1S,2R,3R,5R,7R,10S,11R,14S,15R)-3-{[(2R,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@]23C[C@@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@@]31C

InChI Identifier

InChI=1S/C40H66O12/c1-20(16-24(44)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(49-21(2)42)35(4,5)27(37)17-29(38(26,40)9)52-34-31(46)32(50-22(3)43)30(45)25(18-41)51-34/h20,23-34,41,44-48H,10-19H2,1-9H3/t20-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+,37-,38+,39+,40-/m1/s1

InChI Key

RVLZXAPHPWBNFL-JRLDEBSNSA-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

Not Available

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
24-hydroxysteroid
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
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	2.21	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.97 m³·mol⁻¹	ChemAxon
Polarizability	37.71 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

102062670

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate (NP0291102)

MOL for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D MOL for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D SDF for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D-SDF for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

PDB for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D PDB for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

SMILES for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

INCHI for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

Structure for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D Structure for NP0291102 ((1s,2r,3r,5r,7r,10s,11r,14s,15r)-3-{[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,6,10-tetramethyl-15-[(2r,4r,5s)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)