NP-MRD: Showing NP-Card for Leucomentin 5 (NP0061248)

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Record Information

Version

2.0

Created at

2022-04-28 06:06:22 UTC

Updated at

2022-04-28 06:06:22 UTC

NP-MRD ID

NP0061248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leucomentin 5

Description

Leucomentin 5 belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. Leucomentin 5 is found in Paxillus panuoides. Based on a literature review very few articles have been published on Leucomentin 5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208062D          

 51 56  0  0  1  0            999 V2000
    2.4454   -6.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 38  1  0  0  0  0
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  1 51  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282208062D          

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   -0.4125   -3.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -2.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.8868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329   -4.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5395   -2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6664   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -5.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -6.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -6.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -6.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6829   -4.8224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -4.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -7.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -6.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -6.7743    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  6  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  6  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H]1\C=C/C(=O)OC1=C(OC(=O)\C=C/[C@H]2O[C@H]2C)C(C2=CC=C(O)C=C2)=C(OC(=O)\C=C/[C@H]2O[C@H]2C)C(OC(C)=O)=C1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O13/c1-19-27(45-19)13-16-30(42)49-36-34(24-7-11-26(41)12-8-24)38(51-32(44)18-15-29-21(3)47-29)37(50-31(43)17-14-28-20(2)46-28)33(35(36)48-22(4)39)23-5-9-25(40)10-6-23/h5-21,27-29,40-41H,1-4H3/b16-13-,17-14-,18-15-/t19-,20-,21-,27+,28+,29+/m0/s1

> <INCHI_KEY>
QPGKQDNGSJHXHK-YQZLAJEPSA-N

> <FORMULA>
C38H34O13

> <MOLECULAR_WEIGHT>
698.677

> <EXACT_MASS>
698.199941155

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
68.54803548507326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-5,6-bis({[(2Z)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl (2Z)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoate

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
6.219911293999998

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.77124581226134

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.167042170792572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.752559353130113

> <JCHEM_POLAR_SURFACE_AREA>
183.24999999999997

> <JCHEM_REFRACTIVITY>
181.72310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-5,6-bis({[(2Z)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl (2Z)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoate

> <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       4.565 -11.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231 -12.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897 -11.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897 -10.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -9.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565 -10.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -9.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770 -10.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104  -9.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -8.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -7.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -8.025   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.897  -7.255   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.728  -5.084   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.395  -4.314   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.231  -4.945   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.565  -5.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.565  -7.255   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -8.589   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.795  -8.589   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -9.359   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.770  -5.715   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.564  -4.945   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.897  -5.715   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.564  -3.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.770  -2.635   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.104  -3.405   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.874  -4.739   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.644  -3.405   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.977  -2.635   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.437  -7.255   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.771  -8.025   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.105  -7.255   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.105  -5.715   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.771  -4.945   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.437  -5.715   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.438  -4.945   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.437 -10.335   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.268 -12.507   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.473 -12.476   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.771 -12.645   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.105 -11.875   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.105 -10.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.875  -9.002   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.335  -9.002   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.208  -8.232   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.770 -11.875   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.104 -12.645   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.104 -14.185   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.437 -11.875   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.898 -12.645   0.000  0.00  0.00           O+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   18                                                       
CONECT   21   19                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27   30                                                  
CONECT   30   29                                                            
CONECT   31   10   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38    9   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   43                                                       
CONECT   46   44                                                            
CONECT   47    8   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₄O₁₃

Average Mass

698.6770 Da

Monoisotopic Mass

698.19994 Da

IUPAC Name

3-(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-5,6-bis({[(2Z)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl (2Z)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoate

Traditional Name

3-(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-5,6-bis({[(2Z)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl (2Z)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H]1\C=C/C(=O)OC1=C(OC(=O)\C=C/[C@H]2O[C@H]2C)C(C2=CC=C(O)C=C2)=C(OC(=O)\C=C/[C@H]2O[C@H]2C)C(OC(C)=O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C38H34O13/c1-19-27(45-19)13-16-30(42)49-36-34(24-7-11-26(41)12-8-24)38(51-32(44)18-15-29-21(3)47-29)37(50-31(43)17-14-28-20(2)46-28)33(35(36)48-22(4)39)23-5-9-25(40)10-6-23/h5-21,27-29,40-41H,1-4H3/b16-13-,17-14-,18-15-/t19-,20-,21-,27+,28+,29+/m0/s1

InChI Key

QPGKQDNGSJHXHK-YQZLAJEPSA-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
Tapinella panuoides	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Tetracarboxylic acid or derivatives
Biphenyl
Phenol ester
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.07	ALOGPS
logP	6.22	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	183.25 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	181.72 m³·mol⁻¹	ChemAxon
Polarizability	68.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015622

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

101073343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leucomentin 5 (NP0061248)

MOL for NP0061248 (Leucomentin 5)

3D MOL for NP0061248 (Leucomentin 5)

3D SDF for NP0061248 (Leucomentin 5)

3D-SDF for NP0061248 (Leucomentin 5)

PDB for NP0061248 (Leucomentin 5)

3D PDB for NP0061248 (Leucomentin 5)

SMILES for NP0061248 (Leucomentin 5)

INCHI for NP0061248 (Leucomentin 5)

Structure for NP0061248 (Leucomentin 5)

3D Structure for NP0061248 (Leucomentin 5)