NP-MRD: Showing NP-Card for 10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (NP0186899)

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Record Information

Version

2.0

Created at

2022-09-04 02:53:39 UTC

Updated at

2022-09-04 02:53:39 UTC

NP-MRD ID

NP0186899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

Description

10-[8-(4-Carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 10-[8-(4-Carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523132D          

 49 50  0  0  0  0            999 V2000
    1.0266   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811   -3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633   -4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757   -4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -5.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276   -5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -6.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8795   -6.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -6.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5044   -7.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169   -7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472   -6.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5990   -8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687   -8.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115   -8.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6937   -9.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5061   -9.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0364   -8.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7883  -10.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -4.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -4.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -7.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -8.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -7.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -2.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -1.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -1.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 43  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   -8.0152   -2.6546   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824   -2.0876    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0477   -0.6267    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -0.0580    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -0.7680    2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.6830    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    0.4354    0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6406    1.6828    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042    2.6182    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    2.2633    2.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    3.9134    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    4.7618    1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    6.0285    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3170    6.8467    2.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    6.4191   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    0.4867    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.2042    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.5327    0.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1065    1.5631   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.3210   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    1.3127   -0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5094    1.5697   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.0305   -0.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7007   -1.1994   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.2748    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -1.3258    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505   -1.3158   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -1.3903    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -1.4251    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -1.4207    1.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2325   -0.9102    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2876    0.8190    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1363   -0.6934   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8655    0.3936   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309    0.2824   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1159    1.4261   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7167   -0.4600   -3.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 16  1  0
 16 17  1  0
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 19 20  1  0
 20 21  1  0
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 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 38  1  0
 36 37  2  0
 23 39  1  0
 18 40  1  6
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  3
 46 47  1  0
 47 49  1  0
 47 48  2  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
 41  7  1  0
 39 18  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  1
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  6
 24 79  1  0
 24 80  1  0
 25 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 29 86  1  0
 30 87  1  6
 31 88  1  0
 32 89  1  6
 33 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 35 94  1  0
 38 95  1  0
 41 96  1  6
 42 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 49103  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  0
M  END


  Mrv1533004171523132D          

 49 50  0  0  0  0            999 V2000
    1.0266   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811   -3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633   -4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757   -4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -5.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276   -5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -6.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8795   -6.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -6.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5044   -7.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169   -7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472   -6.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5990   -8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687   -8.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115   -8.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6937   -9.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5061   -9.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0364   -8.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7883  -10.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -4.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -4.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -7.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -8.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -7.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -2.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -1.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -1.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 43  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1(CCC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(O)=O)O2)OC1C=CC(C)=CC(O)=O)OC(=O)C=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O11/c1-6-7-8-9-21-37(49-36(46)19-18-34(42)43)23-24-38(48-32(37)16-12-27(3)25-35(44)45)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-19,25,28-32,39H,6-9,15,20-24H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)

> <INCHI_KEY>
PAONBRWUYJMPMB-UHFFFAOYSA-N

> <FORMULA>
C38H54O11

> <MOLECULAR_WEIGHT>
686.839

> <EXACT_MASS>
686.366612559

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.31892225151871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
7.424061763999999

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.121276840822341

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.95485407653345

> <JCHEM_PKA_STRONGEST_BASIC>
-1.33590643559641

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
189.68100000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.916  -6.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.250  -7.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.584  -6.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.917  -7.203   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.251  -6.433   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.585  -7.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.918  -6.433   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.908  -5.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.425  -5.521   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.952  -6.968   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.941  -5.789   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.458  -6.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.985  -7.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.501  -7.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.995  -8.683   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.522 -10.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.038 -10.397   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.565 -11.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.575 -13.024   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.081 -12.112   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.608 -13.559   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.125 -13.826   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.115 -12.647   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.652 -15.274   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.662 -16.453   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.168 -15.541   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.695 -16.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.211 -17.255   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      26.201 -16.076   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.738 -18.703   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.478  -8.415   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.962  -8.148   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.445  -7.881   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.455  -9.060   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.982 -10.507   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.992 -11.687   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.519 -13.134   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.529 -14.314   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.055 -15.761   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.012 -14.046   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.475 -11.420   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.928  -5.254   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.455  -3.807   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.972  -3.539   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.465  -2.627   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.949  -2.894   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.959  -1.715   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.442  -1.982   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.485  -0.267   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   33   42                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31   32                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   15   10                                                       
CONECT   32   10   33                                                       
CONECT   33   32    7   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36                                                            
CONECT   42    7   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
10-[8-(4-Carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoate	Generator

Chemical Formula

C₃₈H₅₄O₁₁

Average Mass

686.8390 Da

Monoisotopic Mass

686.36661 Da

IUPAC Name

10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

Traditional Name

10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1(CCC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(O)=O)O2)OC1C=CC(C)=CC(O)=O)OC(=O)C=CC(O)=O

InChI Identifier

InChI=1S/C38H54O11/c1-6-7-8-9-21-37(49-36(46)19-18-34(42)43)23-24-38(48-32(37)16-12-27(3)25-35(44)45)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-19,25,28-32,39H,6-9,15,20-24H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)

InChI Key

PAONBRWUYJMPMB-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Tetracarboxylic acid or derivatives
C-glycosyl compound
Glycosyl compound
Fatty alcohol
Ketal
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	4.06	ALOGPS
logP	7.42	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	189.68 m³·mol⁻¹	ChemAxon
Polarizability	74.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

76006716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (NP0186899)

MOL for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

3D MOL for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

3D SDF for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

3D-SDF for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

PDB for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

3D PDB for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

SMILES for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

INCHI for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

Structure for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)

3D Structure for NP0186899 (10-[8-(4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-[(3-carboxyprop-2-enoyl)oxy]-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid)