Np mrd loader

Showing NP-Card for Parasiloxanthin (NP0336461)

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Record Information
Version2.0
Created at2024-09-11 06:21:40 UTC
Updated at2024-09-11 06:21:41 UTC
NP-MRD IDNP0336461
Secondary Accession NumbersNone
Natural Product Identification
Common NameParasiloxanthin
Description Parasiloxanthin was first documented in 2011 (PMID: 21212565). Based on a literature review very few articles have been published on Parasiloxanthin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336461 (Parasiloxanthin)


  Mrv2104 05262308532D          

 42 43  0  0  0  0            999 V2000
   -8.2211   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2211   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5088   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2225    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0797   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9363   -1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
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  4  5  2  0  0  0  0
  4 41  1  0  0  0  0
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  5  9  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 31 36  2  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
Download

3D MOL for NP0336461 (Parasiloxanthin)

Download
3D SDF for NP0336461 (Parasiloxanthin)

  Mrv2104 05262308532D          

 42 43  0  0  0  0            999 V2000
   -8.2211   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2211   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9363    1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9363   -1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
ZAYHYNGKERKFHJ-ZRVUQIMUNA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.902

> <EXACT_MASS>
570.443681108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.24484804201606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_LOGP>
8.712565702666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.840820584218203

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8030322850667739

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
193.83420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336461 (Parasiloxanthin)
Download
PDB for NP0336461 (Parasiloxanthin)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -15.346  -0.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.346  -1.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.014  -2.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.684  -1.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.684  -0.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.014   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.784   1.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.243   1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.349   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.014  -0.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.679   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.344  -0.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.679   1.928   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.009   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.674  -0.382   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.339   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.004  -0.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.339   1.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.669   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.666  -0.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.336  -0.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.671   0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.336  -1.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.006  -0.382   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.341   0.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.676  -0.382   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.011   0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.676  -1.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.346  -0.382   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.681   0.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.016  -0.382   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.349   0.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.349   1.928   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.016   2.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.681   1.928   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.346   2.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.246  -1.717   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.787  -1.717   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.681   2.693   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.349  -2.693   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.681  -2.693   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   41                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30                                                       
CONECT   29   27                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   38   39                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   31   35   37                                                  
CONECT   37   36                                                            
CONECT   38   32                                                            
CONECT   39   32                                                            
CONECT   40   34                                                            
CONECT   41    4                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

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3D PDB for NP0336461 (Parasiloxanthin)
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SMILES for NP0336461 (Parasiloxanthin)
C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C
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INCHI for NP0336461 (Parasiloxanthin)
InChI=1/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+
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SynonymsNot Available
Chemical FormulaC40H58O2
Average Mass570.9020 Da
Monoisotopic Mass570.44368 Da
IUPAC Name4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
Traditional Name4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
CAS Registry NumberNot Available
SMILES
C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C
InChI Identifier
InChI=1/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+
InChI KeyZAYHYNGKERKFHJ-ZRVUQIMUNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP8.71ChemAxon
pKa (Strongest Acidic)18.84ChemAxon
pKa (Strongest Basic)-0.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity193.83 m³·mol⁻¹ChemAxon
Polarizability74.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00022866  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Maoka T, Akimoto N: Structures of minor carotenoids from the Japanese common catfish, Silurus asotus. Chem Pharm Bull (Tokyo). 2011;59(1):140-5. doi: 10.1248/cpb.59.140. [PubMed:21212565  ]