NP-MRD: Showing NP-Card for 6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid (NP0199363)

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Record Information

Version

2.0

Created at

2022-09-04 17:59:44 UTC

Updated at

2022-09-04 17:59:44 UTC

NP-MRD ID

NP0199363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid

Description

6-{16-Hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-2,3-dimethyl-4-oxoheptanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid is found in Fomitopsis officinalis. Based on a literature review very few articles have been published on 6-{16-hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-2,3-dimethyl-4-oxoheptanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219592D          

 44 47  0  0  0  0            999 V2000
   -4.1933   12.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   11.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   11.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   11.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   10.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    9.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    9.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    8.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    6.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    7.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    8.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    9.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6979    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    4.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    5.6062    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  2  0  0  0  0
  6  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
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  9 20  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 14 44  1  0  0  0  0
M  END

     RDKit          3D

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   10.6369   -0.2554    1.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4471   -0.4805    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    0.4544    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578   -1.7902    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3073   -1.3990    0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -1.3928   -0.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 87  1  0
 36 88  1  0
 39 89  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
M  END


  Mrv1652309042219592D          

 44 47  0  0  0  0            999 V2000
   -4.1933   12.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   11.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   11.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   11.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   10.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    9.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    9.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    8.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    6.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    7.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    8.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    9.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    4.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    5.6062    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  2  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 27 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 14 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(=O)OC1CCC2(C)C(CC(=O)C3=C2CC(O)C2(C)C(CCC32C)C(C)CC(=O)C(C)C(C)C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O9/c1-18(14-23(36)19(2)20(3)31(41)42)21-10-13-34(7)30-22(15-26(38)35(21,34)8)33(6)12-11-27(44-29(40)17-28(39)43-9)32(4,5)25(33)16-24(30)37/h18-21,25-27,38H,10-17H2,1-9H3,(H,41,42)

> <INCHI_KEY>
VNTQFTKZIBNIBU-UHFFFAOYSA-N

> <FORMULA>
C35H52O9

> <MOLECULAR_WEIGHT>
616.792

> <EXACT_MASS>
616.361133254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.9623046108477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{16-hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}-2,3-dimethyl-4-oxoheptanoic acid

> <JCHEM_LOGP>
4.992899456333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.359415360099383

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.366082703249177

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27016198524991386

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
163.0753

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{16-hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}-2,3-dimethyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.828  23.190   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.303  21.725   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.273  20.581   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.767  20.901   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.749  19.116   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.718  17.972   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.212  18.292   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.194  16.507   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.164  15.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.640  13.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.609  12.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.103  13.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.579  11.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.072  11.929   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.566  12.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.090  13.714   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.416  14.034   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.121  14.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.627  14.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.657  15.683   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.550  16.753   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.925  17.200   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.536  11.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.091  12.512   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.004  11.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.480   9.641   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.234   8.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.234   7.195   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.099   6.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.568   6.425   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.902   7.195   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.902   8.735   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.235   6.425   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.235   4.885   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.569   7.195   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.569   8.735   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.903   6.425   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.236   7.195   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.903   4.885   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.011   9.641   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.332   8.134   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.518   9.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.994   7.856   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.548  10.465   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15   44                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19    9   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24   25   40                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   27   23   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   14                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
6-{16-hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}-2,3-dimethyl-4-oxoheptanoate	Generator

Chemical Formula

C₃₅H₅₂O₉

Average Mass

616.7920 Da

Monoisotopic Mass

616.36113 Da

IUPAC Name

6-{16-hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}-2,3-dimethyl-4-oxoheptanoic acid

Traditional Name

6-{16-hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}-2,3-dimethyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)OC1CCC2(C)C(CC(=O)C3=C2CC(O)C2(C)C(CCC32C)C(C)CC(=O)C(C)C(C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C35H52O9/c1-18(14-23(36)19(2)20(3)31(41)42)21-10-13-34(7)30-22(15-26(38)35(21,34)8)33(6)12-11-27(44-29(40)17-28(39)43-9)32(4,5)25(33)16-24(30)37/h18-21,25-27,38H,10-17H2,1-9H3,(H,41,42)

InChI Key

VNTQFTKZIBNIBU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitopsis officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
23-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
7-oxosteroid
Oxosteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Gamma-keto acid
Cyclohexenone
1,3-dicarbonyl compound
Keto acid
Methyl ester
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.99	ChemAxon
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.27 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.08 m³·mol⁻¹	ChemAxon
Polarizability	68.96 Å³	ChemAxon
Number of Rings	4	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

162877418

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid (NP0199363)

MOL for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D MOL for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D SDF for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D-SDF for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

PDB for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D PDB for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

SMILES for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

INCHI for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

Structure for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D Structure for NP0199363 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)