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Showing NP-Card for Polyporusterone C (NP0049144)

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Record Information
Version2.0
Created at2022-03-17 21:07:49 UTC
Updated at2022-03-17 21:07:49 UTC
NP-MRD IDNP0049144
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolyporusterone C
DescriptionPolyporusterone C belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Polyporusterone C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, polyporusterone C has been detected, but not quantified in, mushrooms. Polyporusterone C is found in Polyporus umbellatus . This could make polyporusterone C a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049144 (Polyporusterone C)


  Mrv0541 02241207532D          

 34 38  0  0  0  0            999 V2000
   -0.7500    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    2.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  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 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  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
M  END
Download

3D MOL for NP0049144 (Polyporusterone C)

Download
3D SDF for NP0049144 (Polyporusterone C)

  Mrv0541 02241207532D          

 34 38  0  0  0  0            999 V2000
   -0.7500    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    2.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  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 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  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
M  END
> <DATABASE_ID>
NP0049144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3

> <INCHI_KEY>
XOSHHFGXQBEREG-UHFFFAOYSA-N

> <FORMULA>
C28H44O6

> <MOLECULAR_WEIGHT>
476.6454

> <EXACT_MASS>
476.31378914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.53233549220429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,11-trihydroxy-14-{1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.532749681333332

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.795192455245079

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.31443373158644

> <JCHEM_PKA_STRONGEST_BASIC>
-3.153288443303487

> <JCHEM_POLAR_SURFACE_AREA>
110.52

> <JCHEM_REFRACTIVITY>
129.36269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11-trihydroxy-14-{1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049144 (Polyporusterone C)
Download
PDB for NP0049144 (Polyporusterone C)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.400   2.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.400   1.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.799   0.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.799  -0.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.400  -1.679   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.001  -0.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001  -2.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.399  -1.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.379  -0.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.399   1.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.001   0.559   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.001   2.239   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.139  -3.779   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.399  -2.939   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.399  -4.478   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.798  -3.779   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.919  -4.619   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.058  -2.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.459  -3.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.459  -5.319   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.118  -3.779   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.858  -2.939   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.858  -1.399   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.118   3.779   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.719   2.938   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.459   3.779   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.059   2.938   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.799   3.779   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.799   5.319   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.059  -0.141   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.059   1.399   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.459   0.559   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.719   1.399   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.118   0.559   0.000  0.00  0.00           O+0
CONECT    1    2   28                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2    6   10   12                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    8   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   16   17   19                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   19   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28    1   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    3   27   30   32                                             
CONECT   32   31   33                                                       
CONECT   33   25   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

Download
3D PDB for NP0049144 (Polyporusterone C)
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SMILES for NP0049144 (Polyporusterone C)
CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
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INCHI for NP0049144 (Polyporusterone C)
InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H44O6
Average Mass476.6454 Da
Monoisotopic Mass476.31379 Da
IUPAC Name4,5,11-trihydroxy-14-{1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one
Traditional Name4,5,11-trihydroxy-14-{1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one
CAS Registry Number141360-90-9
SMILES
CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChI Identifier
InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3
InChI KeyXOSHHFGXQBEREG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Polyporus umbellatusFungi
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCholestane steroids
Direct ParentCholesterols and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.24ALOGPS
logP2.53ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)13.31ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.52 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity129.36 m³·mol⁻¹ChemAxon
Polarizability53.53 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038497  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017870  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752382  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References