NP-MRD: Showing NP-Card for 5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid (NP0205059)

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Record Information

Version

2.0

Created at

2022-09-05 00:53:14 UTC

Updated at

2022-09-05 00:53:15 UTC

NP-MRD ID

NP0205059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid

Description

5-{[5-(Acetyloxy)-16-hydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid is found in Hebeloma senescens. 5-{[5-(Acetyloxy)-16-hydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506142D          

 57 61  0  0  0  0            999 V2000
   13.7026   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8905   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3587   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6390   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0148   -1.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223   -2.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039   -2.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6328    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663   -2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981   -3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542   -3.0813    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 24 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
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  5 55  1  0  0  0  0
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 55 57  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
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    0.5444   -0.3760   -0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171506142D          

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M  END
> <DATABASE_ID>
NP0205059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(NC(=O)CC(C)(O)CC(=O)OC1CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C2CCC(OC2O)C(C)(C)O)C(C)(C)C1OC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H71NO12/c1-23(2)35(38(51)54-12)45-33(48)21-41(8,53)22-34(49)56-29-20-42(9)28-19-31(47)44(11)26(25-13-16-32(40(6,7)52)57-37(25)50)17-18-43(44,10)27(28)14-15-30(42)39(4,5)36(29)55-24(3)46/h23,25-26,29-32,35-37,47,50,52-53H,13-22H2,1-12H3,(H,45,48)

> <INCHI_KEY>
ZEWGTXZHSMMVFZ-UHFFFAOYSA-N

> <FORMULA>
C44H71NO12

> <MOLECULAR_WEIGHT>
806.047

> <EXACT_MASS>
805.49762673

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.13275148435903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-16-hydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-methylbutanoate

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.4391486213333335

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.392841294665075

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779898583536784

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2772730384984713

> <JCHEM_POLAR_SURFACE_AREA>
198.14999999999995

> <JCHEM_REFRACTIVITY>
210.0551000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-16-hydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-methylbutanoate

> <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      25.578  -4.668   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.062  -4.939   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.070  -3.761   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      23.593  -2.313   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      21.554  -4.032   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      20.561  -2.855   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.045  -3.126   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.522  -4.574   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.052  -1.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.265  -0.704   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.807  -3.736   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.551   0.135   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.493  -2.485   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.858  -5.127   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.803  -6.343   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.073  -4.182   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.358  -6.073   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.519   3.664   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.381   2.992   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.030  -5.481   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.023  -6.658   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.514  -5.752   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   50                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   24   29   35                                             
CONECT   35   34                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   39   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   21   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   17   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    5   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
5-{[5-(acetyloxy)-16-hydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidate	Generator
5-{[5-(acetyloxy)-16-hydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidate	Generator

Chemical Formula

C₄₄H₇₁NO₁₂

Average Mass

806.0470 Da

Monoisotopic Mass

805.49763 Da

IUPAC Name

5-(acetyloxy)-16-hydroxy-14-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl 3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(NC(=O)CC(C)(O)CC(=O)OC1CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C2CCC(OC2O)C(C)(C)O)C(C)(C)C1OC(C)=O)C(C)C

InChI Identifier

InChI=1S/C44H71NO12/c1-23(2)35(38(51)54-12)45-33(48)21-41(8,53)22-34(49)56-29-20-42(9)28-19-31(47)44(11)26(25-13-16-32(40(6,7)52)57-37(25)50)17-18-43(44,10)27(28)14-15-30(42)39(4,5)36(29)55-24(3)46/h23,25-26,29-32,35-37,47,50,52-53H,13-22H2,1-12H3,(H,45,48)

InChI Key

ZEWGTXZHSMMVFZ-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
Hebeloma senescens	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
Steroid ester
12-hydroxysteroid
Hydroxysteroid
Steroid
Alpha-amino acid ester
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty amide
N-acyl-amine
Oxane
Fatty acyl
Methyl ester
Tertiary alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	4.44	ALOGPS
logP	3.44	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.15 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	210.06 m³·mol⁻¹	ChemAxon
Polarizability	91.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid (NP0205059)

MOL for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D MOL for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D SDF for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D-SDF for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

PDB for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D PDB for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

SMILES for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

INCHI for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

Structure for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)

3D Structure for NP0205059 (5-{[7-(acetyloxy)-11-hydroxy-1-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-n-(1-methoxy-3-methyl-1-oxobutan-2-yl)-3-methyl-5-oxopentanimidic acid)