NP-MRD: Showing NP-Card for 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0254113)

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Record Information

Version

2.0

Created at

2022-09-07 18:10:22 UTC

Updated at

2022-09-07 18:10:22 UTC

NP-MRD ID

NP0254113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Hovenoside I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hovenoside I is a constituent of leaves of Hovenia dulcis (raisin tree). 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Hovenia dulcis. Hovenoside I is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241211382D          

 63 71  0  0  0  0            999 V2000
   -2.2611    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    2.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    4.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    4.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064    0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -1.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432   -0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -3.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432   -4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 35  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  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
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 41 55  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 54  1  0  0  0  0
 46 47  1  0  0  0  0
 46 53  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 61  1  0  0  0  0
 59 60  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END

     RDKit          3D

137145  0  0  0  0  0  0  0  0999 V2000
   12.1300   -0.5916    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1088   -0.2546    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5533    0.3223   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8124   -0.4576    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104   -0.1148    0.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9704    1.0120    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    1.4685   -0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9527    2.2244   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    2.4076    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    0.3340   -1.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8967    0.3590   -0.7521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9811    1.1468   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.4514   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -0.6778   -1.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9297   -0.3141   -0.6289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0164   -1.5016   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.8496   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.9608   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    0.9517    0.8565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1400    0.2030    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    0.6478    2.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4502    0.1661    3.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -1.0078    3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -1.8434    2.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8067   -2.3030    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -1.0673    0.8986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9137   -1.4125    0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -2.0170   -0.4560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0996   -1.2587   -1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3112   -1.1156   -0.4982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4790   -1.1662   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3313   -0.1396   -2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286   -2.1174    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9253   -2.1945    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -3.4985    0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9955   -4.2878    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -3.4273   -0.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7985   -4.2895    0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    0.4109    1.1608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2417    1.1800    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    2.1159   -0.1282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8957    1.9616   -1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1065    2.6431   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184    3.8823   -0.5134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9986    4.8158   -1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631    4.5282   -0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4743    5.1499   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    3.5178   -0.0567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5997    3.7158   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    0.8291    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    2.2180    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.1823    2.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    0.0992    0.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6968   -1.1813    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.4228    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.4917   -0.5713 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0816   -2.9998   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -1.1176   -0.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1831   -1.6578   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -1.8727   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -1.0315   -0.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6397   -1.5995    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921   -1.1841   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8157   -1.4000    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7436    0.3124    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6701   -0.9010    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560    1.3043   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6452    0.3772   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2379   -0.3569   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121   -0.8801    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189    0.2342   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    0.5720    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6165    1.8578    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    2.9433   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    2.6602   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568    1.4759   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    3.3491   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    0.4813   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    0.6778    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    1.6486   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    2.0235   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    1.2236   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    0.1424   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -1.3841   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.6644    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211382D          

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M  END
> <DATABASE_ID>
NP0254113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)58-20-45)60-40-36(62-38-33(53)30(50)24(48)17-56-38)35(25(49)18-57-40)61-39-34(54)32(52)31(51)26(16-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3

> <INCHI_KEY>
DZAMLDNPMAQVFR-UHFFFAOYSA-N

> <FORMULA>
C46H74O17

> <MOLECULAR_WEIGHT>
899.0696

> <EXACT_MASS>
898.492600942

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
96.60420592875792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.8695208473333327

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.420073696552016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909323042045754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0105410470324854

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999997

> <JCHEM_REFRACTIVITY>
220.12630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.221   3.729   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.221   2.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.887   1.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.557   2.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.557   3.729   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.887   4.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.226   1.417   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.107   2.187   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.107   3.729   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.226   4.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.430   4.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.430   6.028   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.107   6.786   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.226   6.028   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.887   4.027   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.773   5.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.887   6.490   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.276   5.416   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.895   6.786   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.006   8.019   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.503   7.859   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.557   1.417   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.658   0.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.119   0.081   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.557   5.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.107   5.265   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.503   9.401   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.016   8.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.231   7.569   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.569   6.786   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.907   7.569   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.569   5.265   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.201   3.156   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.174   3.778   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.895   0.646   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.225   1.417   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.569   0.646   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.569  -0.900   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.225  -1.684   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.895  -0.900   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.557  -1.666   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.225  -3.225   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.907  -1.666   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.225  -4.766   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.569  -5.535   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.569  -7.084   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.225  -7.859   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.895  -7.084   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.895  -5.535   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.557  -7.859   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.221  -7.084   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.225  -9.401   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.907  -7.859   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.907  -4.766   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.221  -2.436   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.172  -3.975   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.813  -4.710   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.503  -3.975   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.503  -2.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.813  -1.710   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.169  -4.766   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.169  -1.666   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.790  -0.168   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   25                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   33                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   12   16   21                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   17   20   27   28                                             
CONECT   22    2   35                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    9                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   11   34                                                       
CONECT   34   16   33                                                       
CONECT   35   22   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   55                                                       
CONECT   42   39   44                                                       
CONECT   43   38                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   44   48                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45                                                            
CONECT   55   41   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60   62                                                  
CONECT   60   55   59   63                                                  
CONECT   61   58                                                            
CONECT   62   59                                                            
CONECT   63   60                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₇₄O₁₇

Average Mass

899.0696 Da

Monoisotopic Mass

898.49260 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1

InChI Identifier

InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)58-20-45)60-40-36(62-38-33(53)30(50)24(48)17-56-38)35(25(49)18-57-40)61-39-34(54)32(52)31(51)26(16-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3

InChI Key

DZAMLDNPMAQVFR-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
Hovenia dulcis	LOTUS Database	35616633

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

Not Available

Substituents

Not Available

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	0.79	ALOGPS
logP	0.87	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	220.13 m³·mol⁻¹	ChemAxon
Polarizability	96.6 Å³	ChemAxon
Number of Rings	9	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

HMDB0035059

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013681

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

131751657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0254113)

MOL for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0254113 (2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)