NP-MRD: Showing NP-Card for Chemanox 22 (NP0062091)

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Record Information

Version

2.0

Created at

2022-04-28 06:45:48 UTC

Updated at

2022-04-28 06:45:48 UTC

NP-MRD ID

NP0062091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chemanox 22

Description

2-Tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Chemanox 22 is found in Streptomyces cattleya S-WRI-M5301. 2-Tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572004221604022D          

 27 28  0  0  0  0            999 V2000
   -1.4289    4.9500    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 C   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
    4.1822   -4.0413    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.3322    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -2.0440    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -1.9484   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.7670   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -0.8531   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -0.2645   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    0.8917   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.5259   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    2.7564   -2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    2.4041   -3.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    1.0174   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -0.1034    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285   -0.6476    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -0.6330    2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    0.2149    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -2.0599    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.7390   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -1.8518    0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    0.3355   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    1.5475   -1.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.3081    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.5481    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    2.0441   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476    1.3586    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    2.6492    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -0.8720    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -4.4687   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995   -3.2875   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -4.8071    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -3.9810    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -3.2016    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -2.8581   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.9367   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -0.3678   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    1.3064   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    3.4201   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    3.2878   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    1.8520   -3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    3.3669   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    1.8438   -4.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    1.5416   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.6371    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -0.2554    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.0442    3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    0.1713    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -0.2008    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    1.2615    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771   -2.1924    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -2.7952    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918   -2.2919   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.4325    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    1.7250   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    2.8168   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461    2.4392   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    1.2017   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    2.3671    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    0.6981    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    1.0673    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    3.2183    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    3.3819    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    2.2459    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342   -0.9872    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 18  2  0
 18 19  1  0
 18 13  1  0
 13 12  2  0
 12  9  1  0
  9 10  1  0
 10 11  1  0
  9  8  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 20  2  0
 20 21  1  0
 20 22  1  0
 22 27  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 27  3  1  0
  8  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
 19 52  1  0
 12 42  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
  8 36  1  0
 15 43  1  0
 15 44  1  0
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 16 47  1  0
 16 48  1  0
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 27 63  1  0
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 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END


  Mrv1572004221604022D          

 27 28  0  0  0  0            999 V2000
   -1.4289    4.9500    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 C   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CC(CC2=C(O)C(=CC(CC)=C2)C(C)(C)C)=C(O)C(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3

> <INCHI_KEY>
GPNYZBKIGXGYNU-UHFFFAOYSA-N

> <FORMULA>
C25H36O2

> <MOLECULAR_WEIGHT>
368.561

> <EXACT_MASS>
368.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85986543892817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
8.464001849666667

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.827148013647655

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.183984995466021

> <JCHEM_PKA_STRONGEST_BASIC>
-5.019685164686522

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
116.37319999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.231   2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771   5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.461   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   25                                                            
CONECT    8   25                                                            
CONECT    9    1   16                                                       
CONECT   10    2   17                                                       
CONECT   11   16   18                                                       
CONECT   12   17   19                                                       
CONECT   13   16   20                                                       
CONECT   14   17   21                                                       
CONECT   15   18   19                                                       
CONECT   16    9   11   13                                                  
CONECT   17   10   12   14                                                  
CONECT   18   11   15   22                                                  
CONECT   19   12   15   23                                                  
CONECT   20   13   22   24                                                  
CONECT   21   14   23   25                                                  
CONECT   22   18   20   26                                                  
CONECT   23   19   21   27                                                  
CONECT   24    3    4    5   20                                             
CONECT   25    6    7    8   21                                             
CONECT   26   22                                                            
CONECT   27   23                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
MBEBP	MeSH
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)	MeSH
2,2'-Methylenebis(ethyl-6-tert-butylphenol)	MeSH

Chemical Formula

C₂₅H₃₆O₂

Average Mass

368.5610 Da

Monoisotopic Mass

368.27153 Da

IUPAC Name

2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

Traditional Name

2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

CAS Registry Number

Not Available

SMILES

CCC1=CC(CC2=C(O)C(=CC(CC)=C2)C(C)(C)C)=C(O)C(=C1)C(C)(C)C

InChI Identifier

InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3

InChI Key

GPNYZBKIGXGYNU-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, 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 cattleya S-WRI-M5301	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.8	ALOGPS
logP	8.46	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.37 m³·mol⁻¹	ChemAxon
Polarizability	44.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Chemanox 22 (NP0062091)

MOL for NP0062091 (Chemanox 22)

3D MOL for NP0062091 (Chemanox 22)

3D SDF for NP0062091 (Chemanox 22)

3D-SDF for NP0062091 (Chemanox 22)

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3D PDB for NP0062091 (Chemanox 22)

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INCHI for NP0062091 (Chemanox 22)

Structure for NP0062091 (Chemanox 22)

3D Structure for NP0062091 (Chemanox 22)