NP-MRD: Showing NP-Card for 5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid (NP0316765)

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Record Information

Version

2.0

Created at

2022-09-11 16:10:33 UTC

Updated at

2022-09-11 16:10:34 UTC

NP-MRD ID

NP0316765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid

Description

5-[7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]Nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5-[7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]Nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508492D          

 49 56  0  0  0  0            999 V2000
    8.6504   -3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786   -4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -4.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -2.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3605   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1317   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5256   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4886    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3134    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2331    1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517    1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2535   -2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531   -3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 23 47  2  0  0  0  0
 47 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
  6 49  2  0  0  0  0
 22 49  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -0.5727    2.9716    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    3.3534    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    4.7895    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    2.3469   -0.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0877    0.4719    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -0.3434    0.9891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5712   -0.0275    2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -1.8529    0.7671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4736   -2.4196    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -1.8274    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -0.6773    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4025    0.1388    0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7236    0.1949   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.5800    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.1334   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    1.4346   -0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9333    0.0820    0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5024    0.1490    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704   -0.7120   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642   -0.6105   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2385   -1.3868   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3421   -2.2668   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0718   -2.6701   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354   -0.9284   -0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8568    0.1869   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271    0.6128    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6484    1.2989   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815   -0.0691   -0.9871 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0817    5.3270    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8487   -0.3923   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360    1.5454   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    2.6383    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
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 21 15  1  0
 15 16  1  1
 11 10  1  0
 10  9  2  0
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  7 48  1  0
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 40 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 13  4  1  0
 15 12  1  0
 38  8  1  0
  7  6  1  0
 44 47  1  0
 10 14  1  0
 15 17  1  0
 27 20  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  1 50  1  0
  1 51  1  0
  4 55  1  6
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  5 57  1  0
 37 87  1  0
 37 88  1  0
 17 62  1  6
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 22 70  1  0
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 25 75  1  1
 26 76  1  0
 28 77  1  0
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 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 36 86  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
  9 58  1  0
 48103  1  6
 49104  1  0
 47102  1  6
 39 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
M  END


  Mrv1533004241508492D          

 49 56  0  0  0  0            999 V2000
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    7.9786   -4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -4.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -2.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3605   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3070   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1317   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5256   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4886    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3134    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2331    1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517    1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2535   -2.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531   -3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066   -2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 23 47  2  0  0  0  0
 47 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
  6 49  2  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CC2=C3N1C1=C(CC4CCC5C(C)(CCC(O)C5(C)C=CC=C(C)C(O)=O)C14C)C3=CC1=C2C(O)C2C1=CC(C)(C)OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H55NO5/c1-22(2)30-20-28-33-25(29-21-39(4,5)49-40(6,7)34(29)36(33)46)19-26-27-18-24-13-14-31-41(8,16-11-12-23(3)38(47)48)32(45)15-17-42(31,9)43(24,10)37(27)44(30)35(26)28/h11-12,16,19,21,24,30-32,34,36,45-46H,1,13-15,17-18,20H2,2-10H3,(H,47,48)

> <INCHI_KEY>
WCAKZBQMVHYHED-UHFFFAOYSA-N

> <FORMULA>
C43H55NO5

> <MOLECULAR_WEIGHT>
665.915

> <EXACT_MASS>
665.408023875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.34413600623026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
7.229073883000002

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.897823563154592

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7236953507093045

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7026315728530007

> <JCHEM_POLAR_SURFACE_AREA>
91.92000000000002

> <JCHEM_REFRACTIVITY>
197.42060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      16.147  -6.755   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.893  -7.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.041  -9.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.492  -7.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.152  -7.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.502  -6.346   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.042  -5.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.701  -6.615   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.526  -8.145   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.566  -5.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.205  -4.173   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.311  -2.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.778  -3.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.900  -1.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.287  -2.680   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.139  -4.467   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.033  -5.721   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.127  -7.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.811  -6.658   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.735  -4.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.889  -3.328   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.349  -3.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.690  -3.059   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.329  -1.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.859  -1.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.013  -0.813   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.473  -1.302   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.779  -2.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.240  -3.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.468  -1.777   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.779  -3.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.514  -1.907   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.710  -0.594   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.445   0.759   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.985   0.799   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.641   2.073   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.102   2.033   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      21.377   3.426   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.546  -4.809   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.006  -5.298   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.392  -5.829   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.932  -5.340   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.626  -3.831   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.472  -4.851   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.165  -3.342   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.832  -4.845   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.825  -4.100   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      13.186  -5.501   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      11.656  -5.326   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11    7   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   43                                                  
CONECT   29   28   30   31   39                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   29   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   28   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   25   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   23   48                                                  
CONECT   48   47    4   49                                                  
CONECT   49   48    6   22                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Value	Source
5-[7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0,.0,.0,.0,.0,.0,]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoate	Generator
5-[7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpenta-2,4-dienoate	Generator

Chemical Formula

C₄₃H₅₅NO₅

Average Mass

665.9150 Da

Monoisotopic Mass

665.40802 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)C1CC2=C3N1C1=C(CC4CCC5C(C)(CCC(O)C5(C)C=CC=C(C)C(O)=O)C14C)C3=CC1=C2C(O)C2C1=CC(C)(C)OC2(C)C

InChI Identifier

InChI=1S/C43H55NO5/c1-22(2)30-20-28-33-25(29-21-39(4,5)49-40(6,7)34(29)36(33)46)19-26-27-18-24-13-14-31-41(8,16-11-12-23(3)38(47)48)32(45)15-17-42(31,9)43(24,10)37(27)44(30)35(26)28/h11-12,16,19,21,24,30-32,34,36,45-46H,1,13-15,17-18,20H2,2-10H3,(H,47,48)

InChI Key

WCAKZBQMVHYHED-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 diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
3-alkylindole
Indane
Indole
Indole or derivatives
Pyrrolizine
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Pyran
Fatty acyl
Unsaturated fatty acid
Fatty acid
Benzenoid
Pyrrole
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	7.06	ALOGPS
logP	7.23	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	197.42 m³·mol⁻¹	ChemAxon
Polarizability	80.34 Å³	ChemAxon
Number of Rings	8	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

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 5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid (NP0316765)

MOL for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

3D MOL for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

3D SDF for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

3D-SDF for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

PDB for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

3D PDB for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

SMILES for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

INCHI for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

Structure for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)

3D Structure for NP0316765 (5-[7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0²,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²⁵.0¹⁸,²³.0²⁶,²⁹]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid)