NP-MRD: Showing NP-Card for Philosamixanthin (NP0334722)

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Record Information

Version

2.0

Created at

2024-09-10 19:40:55 UTC

Updated at

2024-09-10 19:40:55 UTC

NP-MRD ID

NP0334722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Philosamixanthin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252322132D          

 42 43  0  0  0  0            999 V2000
   -3.5724   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0117   -7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
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 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
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 36 35  2  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 41 38  2  0  0  0  0
 42 35  1  0  0  0  0
M  END


  Mrv2104 05252322132D          

 42 43  0  0  0  0            999 V2000
   -3.5724   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 41 38  2  0  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(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/C40H54O2/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/h11-25,36-37,42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
OABQIJAIRYEICK-DKLMTRRANA-N

> <FORMULA>
C40H54O2

> <MOLECULAR_WEIGHT>
566.87

> <EXACT_MASS>
566.412380979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.6571914644195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_LOGP>
8.961547818666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.760392918347087

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089701559355495

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
194.16600000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.668 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.167 -12.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.622 -13.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669 -13.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.167  12.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.622  13.450   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  13.090   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002   8.470   0.000  0.00  0.00           C+0
CONECT    1    2    6    7    8                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1   11                                                  
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   34   35                                                  
CONECT   33   29                                                            
CONECT   34   32   37   39   40                                             
CONECT   35   32   36   42                                                  
CONECT   36   35   38                                                       
CONECT   37   34                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   34                                                       
CONECT   40   34                                                            
CONECT   41   38                                                            
CONECT   42   35                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₂

Average Mass

566.8700 Da

Monoisotopic Mass

566.41238 Da

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(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/C40H54O2/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/h11-25,36-37,42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChI Key

OABQIJAIRYEICK-DKLMTRRANA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	8.96	ChemAxon
pKa (Strongest Acidic)	18.76	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.17 m³·mol⁻¹	ChemAxon
Polarizability	72.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Philosamixanthin (NP0334722)

MOL for NP0334722 (Philosamixanthin)

3D MOL for NP0334722 (Philosamixanthin)

3D SDF for NP0334722 (Philosamixanthin)

3D-SDF for NP0334722 (Philosamixanthin)

PDB for NP0334722 (Philosamixanthin)

3D PDB for NP0334722 (Philosamixanthin)

SMILES for NP0334722 (Philosamixanthin)

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Structure for NP0334722 (Philosamixanthin)

3D Structure for NP0334722 (Philosamixanthin)