NP-MRD: Showing NP-Card for 6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid (NP0175262)

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Record Information

Version

2.0

Created at

2022-09-03 12:40:34 UTC

Updated at

2022-09-03 12:40:34 UTC

NP-MRD ID

NP0175262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid

Description

2-Methyl-6-(2,6,6,11,15-pentamethyl-5-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl)hept-2-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid is found in Postia tephroleuca. 2-Methyl-6-(2,6,6,11,15-pentamethyl-5-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl)hept-2-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503332D          

 45 49  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -5.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -5.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716   -6.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -6.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -5.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 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
 14 16  1  0  0  0  0
 16 17  2  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
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 44  1  0  0  0  0
 11 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
    7.9560   -3.2040   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   -1.9004   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -1.5192   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -0.3116   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -0.6630   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    0.5806   -0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4758    1.3284   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.5638    0.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7570   -0.2752    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -1.5706    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -1.3558   -0.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2851   -5.0344    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -2.8877    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -3.0730    2.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -1.9213    3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -0.8794    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.5143    0.8437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2957   -1.0798   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -0.9922    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.3050    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.9702    0.0682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888    2.0357   -0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    3.2800   -0.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9555    3.9940   -0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1904    4.7613    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    5.9228    0.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1946    7.1121   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
 45 99  1  0
  8 58  1  1
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  1
 18 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 27 83  1  0
 28 84  1  1
 30 85  1  1
 32 86  1  1
 33 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  1
 36 91  1  0
 37 92  1  1
 38 93  1  0
 39 94  1  6
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END


  Mrv1533004241503332D          

 45 49  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -5.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -5.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716   -6.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -6.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -5.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 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
 14 16  1  0  0  0  0
 16 17  2  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  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 44  1  0  0  0  0
 11 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CC(OC3OC(CO)C(O)C(O)C3O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-19(9-8-10-20(2)31(42)43)21-13-16-35(6)22-11-12-25-33(3,4)26(38)14-15-34(25,5)23(22)17-27(36(21,35)7)45-32-30(41)29(40)28(39)24(18-37)44-32/h10-11,17,19,21,24-25,27-30,32,37,39-41H,8-9,12-16,18H2,1-7H3,(H,42,43)

> <INCHI_KEY>
PNDYOWJOYGHQBU-UHFFFAOYSA-N

> <FORMULA>
C36H54O9

> <MOLECULAR_WEIGHT>
630.819

> <EXACT_MASS>
630.376783319

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.14693530375907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-(2,6,6,11,15-pentamethyl-5-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)hept-2-enoic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.254231916333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210080724459162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656691352816571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836857700327

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
170.33100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-(2,6,6,11,15-pentamethyl-5-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)hept-2-enoic 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       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.900  -3.594   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.265  -6.236   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.245  -8.229   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.238  -9.406   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.753  -9.135   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.746 -10.313   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.714 -10.855   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.707 -12.032   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.198 -11.126   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.675 -12.574   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.690 -10.220   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   44                                             
CONECT   15   14                                                            
CONECT   16   14   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   16   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31   11   14   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-Methyl-6-(2,6,6,11,15-pentamethyl-5-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl)hept-2-enoate	Generator
2-Methyl-6-(2,6,6,11,15-pentamethyl-5-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)hept-2-enoate	Generator

Chemical Formula

C₃₆H₅₄O₉

Average Mass

630.8190 Da

Monoisotopic Mass

630.37678 Da

IUPAC Name

2-methyl-6-(2,6,6,11,15-pentamethyl-5-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)hept-2-enoic acid

Traditional Name

2-methyl-6-(2,6,6,11,15-pentamethyl-5-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)hept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CC(OC3OC(CO)C(O)C(O)C3O)C12C

InChI Identifier

InChI=1S/C36H54O9/c1-19(9-8-10-20(2)31(42)43)21-13-16-35(6)22-11-12-25-33(3,4)26(38)14-15-34(25,5)23(22)17-27(36(21,35)7)45-32-30(41)29(40)28(39)24(18-37)44-32/h10-11,17,19,21,24-25,27-30,32,37,39-41H,8-9,12-16,18H2,1-7H3,(H,42,43)

InChI Key

PNDYOWJOYGHQBU-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
Postia tephroleuca	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
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid acid
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Saccharolipid
Delta-7-steroid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Fatty acyl
Oxane
Monosaccharide
Cyclic ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen 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	4.51	ALOGPS
logP	4.25	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.33 m³·mol⁻¹	ChemAxon
Polarizability	70.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

74949457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid (NP0175262)

MOL for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D MOL for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D SDF for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D-SDF for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

PDB for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D PDB for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

SMILES for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

INCHI for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

Structure for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)

3D Structure for NP0175262 (6-(3a,6,6,9a,11a-pentamethyl-7-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-2-methylhept-2-enoic acid)