NP-MRD: Showing NP-Card for 3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid (NP0261484)

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Record Information

Version

2.0

Created at

2022-09-08 03:56:26 UTC

Updated at

2022-09-08 03:56:26 UTC

NP-MRD ID

NP0261484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid

Description

3-{7-[(3-Butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]Henicos-2(11)-en-15-yl}-2-methylbutanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid is found in Fomitopsis rosea. 3-{7-[(3-Butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]Henicos-2(11)-en-15-yl}-2-methylbutanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503412D          

 46 50  0  0  0  0            999 V2000
    1.4059    9.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    9.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    9.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    7.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    9.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    7.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    9.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    9.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    8.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    7.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324    8.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243    7.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9736    8.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    7.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3103    5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215    6.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860    5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8655    5.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    5.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4084    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1718    7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7382    7.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2621    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280    8.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5041    9.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8419    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1318    9.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3659    8.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    7.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116    7.9316    0.0000 C   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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 17 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   11.3820    2.1306   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    1.0805   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4862   -0.0726   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1797    0.4641    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057    1.0187    1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    0.3781    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464   -0.8346    0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    1.1132    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    0.1723    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -1.0425    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.5231    0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -0.4065    0.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0067   -0.5955    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -0.5935    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -1.3896   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4039   -2.8491    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.1023   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -1.7119   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -1.9010   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.8134   -2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.1060   -1.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2218   -0.0123   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -0.0274   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    1.3578   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -2.1771   -1.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1957   -2.4219   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -3.5425   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -3.3534   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -1.9549    0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1515   -1.4597    1.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6164   -1.7624    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.0674    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043    1.0447    0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2304    1.4107    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    2.2776    1.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3641    2.4375    2.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    3.4696    0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0520    4.7048    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052    3.7385   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    3.7457   -1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    4.0039    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    1.0489   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.0787   -0.7260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0081   -0.1309    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -1.2342   -1.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0311   -0.9194   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023    1.6668   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9898    2.7744   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5548    2.8193   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    0.7365   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3735    1.5017   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7558   -0.8600   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5310   -0.4691   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193    1.2681    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2797   -0.3505    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    1.9436    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408    1.4888    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -1.3713    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.2524    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -1.5074    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    0.4455    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.0998    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -3.4796   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -3.1212    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -3.0001    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0033    0.1369   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8786   -2.0252   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.0465   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.5588   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.5014   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    1.8472    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    2.0529   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.4190   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2759   -1.5461   -3.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -4.3709   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -3.6724   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -4.0877    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1880   -2.0916    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5003    0.8801    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.4323    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -1.5492   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    0.1216   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -0.9934   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
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 14 15  1  0
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 15 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 44  1  0
 44 43  1  0
 43 42  1  0
 42 33  1  0
 33 34  1  6
 33 32  1  0
 32 30  1  0
 30 31  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  1  6
 25 45  1  0
 45 46  1  6
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 41  1  0
 39 40  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 12  1  0
 17 15  1  0
 45 43  1  0
 25 18  1  0
 45 29  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  8 56  1  0
  8 57  1  0
 12 58  1  6
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 21 70  1  6
 20 68  1  0
 20 69  1  0
 19 66  1  0
 19 67  1  0
 44102  1  0
 44103  1  0
 43101  1  6
 34 91  1  0
 32 89  1  0
 32 90  1  0
 30 85  1  1
 31 86  1  0
 31 87  1  0
 31 88  1  0
 29 84  1  1
 28 82  1  0
 28 83  1  0
 27 80  1  0
 27 81  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 46104  1  0
 46105  1  0
 46106  1  0
 35 92  1  1
 36 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  6
 38 97  1  0
 38 98  1  0
 38 99  1  0
 41100  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
M  END


  Mrv1533004181503412D          

 46 50  0  0  0  0            999 V2000
    1.4059    9.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    9.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    9.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    7.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    9.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    7.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    9.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    9.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    8.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    7.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324    8.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243    7.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9736    8.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    7.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3103    5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215    6.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860    5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8655    5.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    5.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4084    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1718    7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7382    7.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2621    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280    8.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5041    9.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8419    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1318    9.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3659    8.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    7.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116    7.9316    0.0000 C   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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 17 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)CC(=O)OC1CCC2(C)C(CCC3=C2CC2OC(O)(CC(C)C4CCC3(C)C24C)C(C)C(C)C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O8/c1-10-11-18-44-31(39)20-32(40)45-29-15-16-35(7)27-19-30-37(9)25(22(2)21-38(43,46-30)24(4)23(3)33(41)42)14-17-36(37,8)26(27)12-13-28(35)34(29,5)6/h22-25,28-30,43H,10-21H2,1-9H3,(H,41,42)

> <INCHI_KEY>
BMOGLDJYNKJONY-UHFFFAOYSA-N

> <FORMULA>
C38H60O8

> <MOLECULAR_WEIGHT>
644.89

> <EXACT_MASS>
644.428818892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.9216315625494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
7.227534910333332

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.668894975275503

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.385453544777566

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190379113170683

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
175.30370000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       2.624  17.169   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.958  16.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.292  17.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.625  16.399   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.959  17.169   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.293  16.399   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.293  14.859   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.626  17.169   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.960  16.399   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.960  14.859   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.294  17.169   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.627  16.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.961  17.169   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.295  16.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.295  14.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.628  15.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.961  14.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.961  12.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.295  11.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.628  12.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.628  14.089   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.962  14.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.388  14.087   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.647  14.973   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.125  14.541   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.217  16.078   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.709  13.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.959  11.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.846  10.512   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.440  11.519   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.814  10.112   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.282  10.273   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.962  11.779   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.716  10.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.296  12.549   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.721  13.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.645  14.794   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.623  13.604   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.186  16.235   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.208  17.425   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.705  16.488   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      28.246  17.929   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      28.683  15.298   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.627  14.859   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.811  13.553   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.088  14.806   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   37                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   20   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   23   30   36                                             
CONECT   36   35                                                            
CONECT   37   25   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   17   12   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0,.0,.0,]henicos-2(11)-en-15-yl}-2-methylbutanoate	Generator
3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoate	Generator

Chemical Formula

C₃₈H₆₀O₈

Average Mass

644.8900 Da

Monoisotopic Mass

644.42882 Da

IUPAC Name

3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid

Traditional Name

3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC(=O)OC1CCC2(C)C(CCC3=C2CC2OC(O)(CC(C)C4CCC3(C)C24C)C(C)C(C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C38H60O8/c1-10-11-18-44-31(39)20-32(40)45-29-15-16-35(7)27-19-30-37(9)25(22(2)21-38(43,46-30)24(4)23(3)33(41)42)14-17-36(37,8)26(27)12-13-28(35)34(29,5)6/h22-25,28-30,43H,10-21H2,1-9H3,(H,41,42)

InChI Key

BMOGLDJYNKJONY-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
Fomitopsis rosea	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

Substituents

Triterpenoid
23-hydroxysteroid
Steroid ester
Hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Oxepane
1,3-dicarbonyl compound
Carboxylic acid ester
Hemiacetal
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	6.23	ALOGPS
logP	7.23	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	175.3 m³·mol⁻¹	ChemAxon
Polarizability	74.92 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid (NP0261484)

MOL for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

3D MOL for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

3D SDF for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

3D-SDF for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

PDB for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

3D PDB for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

SMILES for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

INCHI for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

Structure for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)

3D Structure for NP0261484 (3-{7-[(3-butoxy-3-oxopropanoyl)oxy]-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl}-2-methylbutanoic acid)