NP-MRD: Showing NP-Card for Julichrome Q3.5 (NP0076731)

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Record Information

Version

2.0

Created at

2022-04-28 21:55:27 UTC

Updated at

2022-04-28 21:55:27 UTC

NP-MRD ID

NP0076731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Julichrome Q3.5

Description

(1R)-1-[(1R,2R,10R,11S,12S)-5-(5-acetyl-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3(8),4,6-trien-11-yl]ethyl acetate belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Julichrome Q3.5 is found in Streptomyces afghaniensis and Streptomyces sp. isolate GW6225. Based on a literature review very few articles have been published on (1R)-1-[(1R,2R,10R,11S,12S)-5-(5-acetyl-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3(8),4,6-trien-11-yl]ethyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223552D          

 49 55  0  0  1  0            999 V2000
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 18 49  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282223552D          

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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  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
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  1 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 33 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 29 45  1  1  0  0  0
 28 45  1  1  0  0  0
 27 46  1  1  0  0  0
 26 47  2  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](OC(C)=O)[C@@H]1[C@@]23O[C@@]2([C@H](O)C2=C(O)C(=CC=C2C3=O)C2=C(O)C3=C(C=C2)C(=O)C2=C(C(O)=CC(C)=C2C(C)=O)C3=O)C(=O)C[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O13/c1-12-10-20(39)25-26(22(12)13(2)37)29(43)18-8-6-16(27(41)23(18)30(25)44)17-7-9-19-24(28(17)42)33(46)35-21(40)11-34(5,47)31(14(3)48-15(4)38)36(35,49-35)32(19)45/h6-10,14,31,33,39,41-42,46-47H,11H2,1-5H3/t14-,31+,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
JJRMFXHFOOMZIG-GANHTAAKSA-N

> <FORMULA>
C36H30O13

> <MOLECULAR_WEIGHT>
670.623

> <EXACT_MASS>
670.168641026

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8598626605748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1R,2R,10R,11S,12S)-5-(5-acetyl-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.5526027939999993

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.039300556442124

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.22097334915457

> <JCHEM_PKA_STRONGEST_BASIC>
-3.061742294715957

> <JCHEM_POLAR_SURFACE_AREA>
225.32999999999996

> <JCHEM_REFRACTIVITY>
169.2949

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1R,2R,10R,11S,12S)-5-(5-acetyl-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.518   5.156   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.205   3.904   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    7   21                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    2   19   49                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20    1                                                       
CONECT   22   19   23   47                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   47                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   29   35   45                                             
CONECT   29   28   30   32   45                                             
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33   39                                                  
CONECT   33   32   34   37   38                                             
CONECT   34   33   35                                                       
CONECT   35   34   28   36                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   33                                                            
CONECT   39   32   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   29   28                                                       
CONECT   46   27                                                            
CONECT   47   26   22   48                                                  
CONECT   48   47                                                            
CONECT   49   18                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1R)-1-[(1R,2R,10R,11S,12S)-5-(5-Acetyl-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0,.0,]pentadeca-3(8),4,6-trien-11-yl]ethyl acetic acid	Generator

Chemical Formula

C₃₆H₃₀O₁₃

Average Mass

670.6230 Da

Monoisotopic Mass

670.16864 Da

IUPAC Name

Traditional Name

(1R)-1-[(1R,2R,10R,11S,12S)-5-(5-acetyl-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](OC(C)=O)[C@@H]1[C@@]23O[C@@]2([C@H](O)C2=C(O)C(=CC=C2C3=O)C2=C(O)C3=C(C=C2)C(=O)C2=C(C(O)=CC(C)=C2C(C)=O)C3=O)C(=O)C[C@]1(C)O

InChI Identifier

InChI=1S/C36H30O13/c1-12-10-20(39)25-26(22(12)13(2)37)29(43)18-8-6-16(27(41)23(18)30(25)44)17-7-9-19-24(28(17)42)33(46)35-21(40)11-34(5,47)31(14(3)48-15(4)38)36(35,49-35)32(19)45/h6-10,14,31,33,39,41-42,46-47H,11H2,1-5H3/t14-,31+,33-,34+,35-,36+/m1/s1

InChI Key

JJRMFXHFOOMZIG-GANHTAAKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces afghaniensis	LOTUS Database	35616633
Streptomyces sp. isolate GW6225	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Tetralin
Acetophenone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.25	ALOGPS
logP	3.55	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.22	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	225.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.29 m³·mol⁻¹	ChemAxon
Polarizability	67.86 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

23550485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44715201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Julichrome Q3.5 (NP0076731)

MOL for NP0076731 (Julichrome Q3.5)

3D MOL for NP0076731 (Julichrome Q3.5)

3D SDF for NP0076731 (Julichrome Q3.5)

3D-SDF for NP0076731 (Julichrome Q3.5)

PDB for NP0076731 (Julichrome Q3.5)

3D PDB for NP0076731 (Julichrome Q3.5)

SMILES for NP0076731 (Julichrome Q3.5)

INCHI for NP0076731 (Julichrome Q3.5)

Structure for NP0076731 (Julichrome Q3.5)

3D Structure for NP0076731 (Julichrome Q3.5)