NP-MRD: Showing NP-Card for (1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate (NP0172012)

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Record Information

Version

2.0

Created at

2022-09-03 08:46:29 UTC

Updated at

2022-09-03 08:46:29 UTC

NP-MRD ID

NP0172012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

Description

CHEMBL3238011 belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. (1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate is found in Sarcodon leucopus. Based on a literature review very few articles have been published on CHEMBL3238011.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210462D          

 52 56  0  0  1  0            999 V2000
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M  CHG  2   8   1   9  -1
M  END

     RDKit          3D

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 46 84  1  0
 47 85  1  0
 47 86  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
 52 90  1  0
 17 65  1  0
 19 66  1  0
 22 67  1  0
 23 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
M  CHG  2   8   1   9  -1
M  END


  Mrv1652309032210462D          

 52 56  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831   -1.3119    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
    7.5211   -1.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  2  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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  2  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 14 41  1  0  0  0  0
 41 42  2  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
NP0172012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C1=C(O)[N@@+]2([O-])OC3=CC=C(C=C3O[C@]2([C@H](C)CC)C(=O)N1O)C1=C(O)C(O)=C(C2=CC=C(OC(C)=O)C=C2)C(OC(C)=O)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N2O14/c1-8-17(3)29-34(44)38(47)36(18(4)9-2,35(45)37(29)46)51-26-16-23(12-15-25(26)52-38)28-31(43)30(42)27(22-10-13-24(14-11-22)48-19(5)39)32(49-20(6)40)33(28)50-21(7)41/h10-18,42-44,46H,8-9H2,1-7H3/t17-,18+,36+,38+/m0/s1

> <INCHI_KEY>
ULLCSSTZNGODKE-YOAXYMDMSA-N

> <FORMULA>
C36H38N2O14

> <MOLECULAR_WEIGHT>
722.7

> <EXACT_MASS>
722.232303912

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.23554890971226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R)-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.7757663963333337

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.606157873179464

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.698299856780192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.091066844872348

> <JCHEM_POLAR_SURFACE_AREA>
221.64999999999995

> <JCHEM_REFRACTIVITY>
200.96800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R)-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+1
HETATM    9  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.835  -2.449   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.039  -2.479   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.096  -6.636   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   44                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   21                                                       
CONECT   31   20   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   15   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   14   42                                                       
CONECT   42   41   11   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43    8   45   49                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈N₂O₁₄

Average Mass

722.7000 Da

Monoisotopic Mass

722.23230 Da

IUPAC Name

(1R,10R)-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C1=C(O)[N@@+]2([O-])OC3=CC=C(C=C3O[C@]2([C@H](C)CC)C(=O)N1O)C1=C(O)C(O)=C(C2=CC=C(OC(C)=O)C=C2)C(OC(C)=O)=C1OC(C)=O

InChI Identifier

InChI=1S/C36H38N2O14/c1-8-17(3)29-34(44)38(47)36(18(4)9-2,35(45)37(29)46)51-26-16-23(12-15-25(26)52-38)28-31(43)30(42)27(22-10-13-24(14-11-22)48-19(5)39)32(49-20(6)40)33(28)50-21(7)41/h10-18,42-44,46H,8-9H2,1-7H3/t17-,18+,36+,38+/m0/s1

InChI Key

ULLCSSTZNGODKE-YOAXYMDMSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Sarcodon leucopus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenol ester
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Phenoxy compound
Catechol
Phenol
Hydroxamic acid
Carboxylic acid ester
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.1	ALOGPS
logP	2.78	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	221.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	200.97 m³·mol⁻¹	ChemAxon
Polarizability	73.24 Å³	ChemAxon
Number of Rings	5	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

Not Available

Chemspider ID

34238294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90671616

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate (NP0172012)

MOL for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D MOL for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D SDF for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D-SDF for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

PDB for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D PDB for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

SMILES for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

INCHI for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

Structure for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D Structure for NP0172012 ((1r,10r)-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-6-[2,3,4'-tris(acetyloxy)-5,6-dihydroxy-[1,1'-biphenyl]-4-yl]-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)