NP-MRD: Showing NP-Card for 6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid (NP0226624)

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Record Information

Version

2.0

Created at

2022-09-06 05:43:35 UTC

Updated at

2022-09-06 05:43:35 UTC

NP-MRD ID

NP0226624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,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-pentamethyltetracyclo[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-1h,2h,3h,4h,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-pentamethyltetracyclo[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


  Mrv1652309062207432D          

 43 46  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
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 14 43  1  0  0  0  0
M  END

     RDKit          3D

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 35 88  1  0
 35 89  1  0
 38 90  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
M  END


  Mrv1652309062207432D          

 43 46  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
   -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  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  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
 26 39  1  0  0  0  0
 22 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
 41 43  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(=O)OC1CCC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(C)CC(=O)C(C)C(C)C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O8/c1-19(16-25(36)20(2)21(3)31(40)41)22-12-15-34(7)23-10-11-26-32(4,5)28(43-30(39)18-29(38)42-9)13-14-33(26,6)24(23)17-27(37)35(22,34)8/h19-22,26-28,37H,10-18H2,1-9H3,(H,40,41)

> <INCHI_KEY>
LAWBLAWJAKHJFL-UHFFFAOYSA-N

> <FORMULA>
C35H54O8

> <MOLECULAR_WEIGHT>
602.809

> <EXACT_MASS>
602.381868699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.25220824955741

> <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-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}-2,3-dimethyl-4-oxoheptanoic acid

> <JCHEM_LOGP>
5.660182817666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.359415381380622

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3660820282992026

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2949651504545322

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
162.38210000000004

> <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-pentamethyltetracyclo[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                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-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  C   UNK     0      -2.121  14.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.627  14.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.657  15.683   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.550  16.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.925  17.200   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.536  11.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.091  12.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.004  11.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.480   9.641   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.234   8.735   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.234   7.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.099   6.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.568   6.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.902   7.195   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.902   8.735   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.235   6.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.235   4.885   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.569   7.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.569   8.735   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.903   6.425   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.236   7.195   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.903   4.885   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.011   9.641   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.332   8.134   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.518   9.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.994   7.856   0.000  0.00  0.00           O+0
HETATM   43  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   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   43                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18    9   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   24   39                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   26   22   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   14                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₅₄O₈

Average Mass

602.8090 Da

Monoisotopic Mass

602.38187 Da

IUPAC Name

6-{16-hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[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-pentamethyltetracyclo[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(CCC3=C2CC(O)C2(C)C(CCC32C)C(C)CC(=O)C(C)C(C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C35H54O8/c1-19(16-25(36)20(2)21(3)31(40)41)22-12-15-34(7)23-10-11-26-32(4,5)28(43-30(39)18-29(38)42-9)13-14-33(26,6)24(23)17-27(37)35(22,34)8/h19-22,26-28,37H,10-18H2,1-9H3,(H,40,41)

InChI Key

LAWBLAWJAKHJFL-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
Oxosteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Gamma-keto acid
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	5.66	ChemAxon
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	162.38 m³·mol⁻¹	ChemAxon
Polarizability	69.25 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

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163065180

PDB ID

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ChEBI ID

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Good Scents ID

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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-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid (NP0226624)

MOL for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D MOL for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D SDF for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D-SDF for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

PDB for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D PDB for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

SMILES for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

INCHI for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

Structure for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)

3D Structure for NP0226624 (6-{11-hydroxy-7-[(3-methoxy-3-oxopropanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dimethyl-4-oxoheptanoic acid)