NP-MRD: Showing NP-Card for Sarcodonin (NP0081165)

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Record Information

Version

1.0

Created at

2022-04-29 02:07:59 UTC

Updated at

2022-04-29 02:07:59 UTC

NP-MRD ID

NP0081165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarcodonin

Description

Sarcodonin 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. Sarcodonin is found in Sarcodon leucopus. It was first documented in 2009 (PMID: 19082491). Based on a literature review a significant number of articles have been published on Sarcodonin (PMID: 29653489) (PMID: 23586893) (PMID: 23577748) (PMID: 21250718).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204082D          

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M  END

     RDKit          3D

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M  CHG  2   8   1   9  -1
M  END


  Mrv1652304292204082D          

 52 56  0  0  1  0            999 V2000
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    7.8592   -2.8875    0.0000 C   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 C   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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  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
    0.7145   -0.4125    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
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
   -1.4289    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  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
    1.0934   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   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 O   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
  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  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 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
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  6  0  0  0
 32 40  1  0  0  0  0
 28 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  6  0  0  0
 13 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  1 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C1=C(O)N2(=O)OC3=C(O[C@]2([C@@H](C)CC)C(=O)N1O)C=C(C=C3)C1=C(OC(C)=O)C(OC(C)=O)=C(C(O)=C1O)C1=CC=C(OC(C)=O)C=C1

> <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-SHALQQCKSA-N

> <FORMULA>
C36H38N2O14

> <MOLECULAR_WEIGHT>
722.7

> <EXACT_MASS>
722.232303912

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.71625595902759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',3'-bis(acetyloxy)-4'-[(10R)-10,13-bis[(2S)-butan-2-yl]-12,14-dihydroxy-1,11-dioxo-2,9-dioxa-1lambda5,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,13-tetraen-6-yl]-5',6'-dihydroxy-[1,1'-biphenyl]-4-yl acetate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.2085000000000008

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.752642370700649

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.379066643919909

> <JCHEM_PKA_STRONGEST_BASIC>
-3.031744290988641

> <JCHEM_POLAR_SURFACE_AREA>
225.46999999999997

> <JCHEM_REFRACTIVITY>
190.35310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3'-bis(acetyloxy)-4'-[(10R)-10,13-bis[(2S)-butan-2-yl]-12,14-dihydroxy-1,11-dioxo-2,9-dioxa-1lambda5,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,13-tetraen-6-yl]-5',6'-dihydroxy-[1,1'-biphenyl]-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.506   2.171   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.372   2.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.041  -2.947   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2    6   49                                                  
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   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   45                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27   28   34                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   41                                             
CONECT   29   28   21                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   26   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   32                                                            
CONECT   41   28   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   13   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    1   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
Sarcodonin m	MeSH

Chemical Formula

C₃₆H₃₈N₂O₁₄

Average Mass

722.7000 Da

Monoisotopic Mass

722.23230 Da

IUPAC Name

2',3'-bis(acetyloxy)-4'-[(10R)-10,13-bis[(2S)-butan-2-yl]-12,14-dihydroxy-1,11-dioxo-2,9-dioxa-1lambda5,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,13-tetraen-6-yl]-5',6'-dihydroxy-[1,1'-biphenyl]-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C1=C(O)N2(=O)OC3=C(O[C@]2([C@@H](C)CC)C(=O)N1O)C=C(C=C3)C1=C(OC(C)=O)C(OC(C)=O)=C(C(O)=C1O)C1=CC=C(OC(C)=O)C=C1

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-SHALQQCKSA-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
Sarcodon leucopus	Fungi	KNApSAcK

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
Tricarboxylic acid or derivatives
Phenoxy compound
Catechol
Phenol
Carboxylic acid ester
Hydroxamic acid
Organoheterocyclic compound
Oxacycle
Alkanolamine
Carboxylic acid derivative
N-organohydroxylamine
Azacycle
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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	2.1	ALOGPS
logP	1.21	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	225.47 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	190.35 m³·mol⁻¹	ChemAxon
Polarizability	73.72 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

C00023693

Chemspider ID

5144959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6712934

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao CY, Zhang CC, Shi XW, Li D, Cao W, Yin X, Gao JM: Sarcodonin G Derivatives Exhibit Distinctive Effects on Neurite Outgrowth by Modulating NGF Signaling in PC12 Cells. ACS Chem Neurosci. 2018 Jul 18;9(7):1607-1615. doi: 10.1021/acschemneuro.7b00488. Epub 2018 Apr 27. [PubMed:29653489 ]
Masubuti H, Endo Y, Araya H, Uekusa H, Fujimoto Y: Establishment of benzodioxazine core structure for sarcodonin class of natural products by X-ray analysis. Org Lett. 2013 May 3;15(9):2076-9. doi: 10.1021/ol400595k. Epub 2013 Apr 15. [PubMed:23586893 ]
Usui I, Lin DW, Masuda T, Baran PS: Convergent synthesis and structural confirmation of phellodonin and sarcodonin epsilon. Org Lett. 2013 May 3;15(9):2080-3. doi: 10.1021/ol400709f. Epub 2013 Apr 11. [PubMed:23577748 ]
Lin DW, Masuda T, Biskup MB, Nelson JD, Baran PS: Synthesis-guided structure revision of the sarcodonin, sarcoviolin, and hydnellin natural product family. J Org Chem. 2011 Feb 18;76(4):1013-30. doi: 10.1021/jo102228j. Epub 2011 Jan 20. [PubMed:21250718 ]
Dong M, Chen SP, Kita K, Ichimura Y, Guo WZ, Lu S, Sugaya S, Hiwasa T, Takiguchi M, Mori N, Kashima A, Morimura K, Hirota M, Suzuki N: Anti-proliferative and apoptosis-inducible activity of Sarcodonin G from Sarcodon scabrosus in HeLa cells. Int J Oncol. 2009 Jan;34(1):201-7. [PubMed:19082491 ]

Showing NP-Card for Sarcodonin (NP0081165)

MOL for NP0081165 (Sarcodonin)

3D MOL for NP0081165 (Sarcodonin)

3D SDF for NP0081165 (Sarcodonin)

3D-SDF for NP0081165 (Sarcodonin)

PDB for NP0081165 (Sarcodonin)

3D PDB for NP0081165 (Sarcodonin)

SMILES for NP0081165 (Sarcodonin)

INCHI for NP0081165 (Sarcodonin)

Structure for NP0081165 (Sarcodonin)

3D Structure for NP0081165 (Sarcodonin)