NP-MRD: Showing NP-Card for (10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate (NP0317280)

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Record Information

Version

2.0

Created at

2022-09-11 17:04:17 UTC

Updated at

2022-09-11 17:04:17 UTC

NP-MRD ID

NP0317280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3-(Acetyloxy)-4-[(10R)-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-1,11-dioxo-2,9-dioxa-1λ⁵,12-diazatricyclo[8.4.0.0³,⁸]Tetradeca-3(8),4,6,13-tetraen-6-yl]-4',5,6-trihydroxy-[1,1'-biphenyl]-2-yl acetate 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. (10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-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 3-(acetyloxy)-4-[(10R)-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-1,11-dioxo-2,9-dioxa-1λ⁵,12-diazatricyclo[8.4.0.0³,⁸]Tetradeca-3(8),4,6,13-tetraen-6-yl]-4',5,6-trihydroxy-[1,1'-biphenyl]-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219042D          

 49 53  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
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M  CHG  2   8   1   9  -1
M  END

     RDKit          3D

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M  CHG  2   8   1   9  -1
M  END


  Mrv1652309112219042D          

 49 53  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  0  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
    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  0  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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  2  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 14 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
NP0317280

> <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(O)C=C2)C(OC(C)=O)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N2O13/c1-7-16(3)27-32(42)36(45)34(17(4)8-2,33(43)35(27)44)48-24-15-21(11-14-23(24)49-36)26-29(41)28(40)25(20-9-12-22(39)13-10-20)30(46-18(5)37)31(26)47-19(6)38/h9-17,39-42,44H,7-8H2,1-6H3/t16-,17+,34+,36?/m0/s1

> <INCHI_KEY>
ZRUOGCKQVBXKOD-NTUYGVJYSA-N

> <FORMULA>
C34H36N2O13

> <MOLECULAR_WEIGHT>
680.663

> <EXACT_MASS>
680.221739227

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
68.6828157663761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.8649401003333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.562216635419016

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.698842853704607

> <JCHEM_PKA_STRONGEST_BASIC>
-4.091453867008983

> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999998

> <JCHEM_REFRACTIVITY>
191.81650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-11-oxo-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                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-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      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.835  -2.449   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.039  -2.479   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.096  -6.636   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   49  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   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   41                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   20   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   15   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   14   39                                                       
CONECT   39   38   11   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    8   42   46                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-4-[(10R)-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-1,11-dioxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0,]tetradeca-3(8),4,6,13-tetraen-6-yl]-4',5,6-trihydroxy-[1,1'-biphenyl]-2-yl acetic acid	Generator

Chemical Formula

C₃₄H₃₆N₂O₁₃

Average Mass

680.6630 Da

Monoisotopic Mass

680.22174 Da

IUPAC Name

(10R)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-12,14-dihydroxy-11-oxo-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(O)C=C2)C(OC(C)=O)=C1OC(C)=O

InChI Identifier

InChI=1S/C34H36N2O13/c1-7-16(3)27-32(42)36(45)34(17(4)8-2,33(43)35(27)44)48-24-15-21(11-14-23(24)49-36)26-29(41)28(40)25(20-9-12-22(39)13-10-20)30(46-18(5)37)31(26)47-19(6)38/h9-17,39-42,44H,7-8H2,1-6H3/t16-,17+,34+,36?/m0/s1

InChI Key

ZRUOGCKQVBXKOD-NTUYGVJYSA-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
Alpha-amino acid or derivatives
Phenol ester
Phenoxy compound
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Carboxylic acid ester
Hydroxamic acid
Organoheterocyclic compound
Oxacycle
Alkanolamine
Carboxylic acid derivative
N-organohydroxylamine
Azacycle
Organic zwitterion
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen 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	2.86	ChemAxon
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.82 m³·mol⁻¹	ChemAxon
Polarizability	68.68 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

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

163194772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate (NP0317280)

MOL for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D MOL for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D SDF for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D-SDF for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

PDB for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D PDB for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

SMILES for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

INCHI for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

Structure for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)

3D Structure for NP0317280 ((10r)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10-[(2r)-butan-2-yl]-13-[(2s)-butan-2-yl]-12,14-dihydroxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0³,⁸]tetradeca-3,5,7,13-tetraen-1-ium-1-olate)