NP-MRD: Showing NP-Card for 3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate (NP0162109)

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Record Information

Version

2.0

Created at

2022-09-02 20:26:43 UTC

Updated at

2022-09-02 20:26:43 UTC

NP-MRD ID

NP0162109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate

Description

3',7-Dimethyl (9'R)-6'-[(9R)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2R)-2-methylbutanoyl]oxy}-10-oxo-9,10-dihydroanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2R)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylate belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. 3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate is found in Scutia myrtina. Based on a literature review very few articles have been published on 3',7-dimethyl (9'R)-6'-[(9R)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2R)-2-methylbutanoyl]oxy}-10-oxo-9,10-dihydroanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2R)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222262D          

 81 89  0  0  1  0            999 V2000
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M  END

     RDKit          3D

133141  0  0  0  0  0  0  0  0999 V2000
    2.0989    4.7162    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    4.2696    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  2  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 38  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 57  2  0  0  0  0
 47 57  1  0  0  0  0
 57 58  1  0  0  0  0
 48 59  1  0  0  0  0
 41 59  1  0  0  0  0
 59 60  2  0  0  0  0
  8 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 61 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  2  0  0  0  0
  8 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 75 80  2  0  0  0  0
 70 80  1  0  0  0  0
 80 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@]1(C2=CC=C3C(=C2O)C(=O)C2=C(C=C(O)C(C(=O)OC)=C2C)[C@]3(OC(=O)[C@H](C)CC)C2=CC=C3C(=O)C4=C(C(C)=C(C(=O)OC)C(O)=C4)C(=O)C3=C2O)C2=CC=CC(O)=C2C(=O)C2=C1C=C(O)C(C(=O)OC)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C61H52O20/c1-11-23(3)55(72)80-60(30-14-13-15-36(62)47(30)53(70)41-26(6)44(58(75)78-9)38(64)21-34(41)60)33-19-18-31-48(51(33)68)54(71)42-27(7)45(59(76)79-10)39(65)22-35(42)61(31,81-56(73)24(4)12-2)32-17-16-28-46(50(32)67)52(69)40-25(5)43(57(74)77-8)37(63)20-29(40)49(28)66/h13-24,62-65,67-68H,11-12H2,1-10H3/t23-,24-,60-,61-/m1/s1

> <INCHI_KEY>
UBSGRMBRWCDHGU-SJSDVIOUSA-N

> <FORMULA>
C61H52O20

> <MOLECULAR_WEIGHT>
1105.067

> <EXACT_MASS>
1104.305194074

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
112.98106175950161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',7-dimethyl (9'R)-6'-[(9R)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2R)-2-methylbutanoyl]oxy}-10-oxo-9,10-dihydroanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2R)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
15.108920550666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.545505531186398

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1381330955998905

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2844071949031255

> <JCHEM_POLAR_SURFACE_AREA>
321.15999999999997

> <JCHEM_REFRACTIVITY>
293.6857

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',7-dimethyl (9'R)-6'-[(9R)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2R)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2R)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.790  -1.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.295  -1.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.226  -0.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.726  -1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.723   0.470   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.146   1.898   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.248   0.256   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.238  -0.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.227   0.256   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.744  -0.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.734   1.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.207   2.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.691   2.883   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.701   1.703   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.184   1.970   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.164   4.330   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.647   4.597   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.154   5.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.670   5.242   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.660   6.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.134   7.869   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.123   9.049   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.617   8.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.090   9.584   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.080  10.763   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.574   9.851   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.047  11.298   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.627   6.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.110   7.224   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.197   3.795   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.737   3.795   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.507   5.129   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.047   5.129   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.737   6.462   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.832   7.708   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.507   7.796   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.047   7.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.058   2.518   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.383   1.134   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.244  -0.143   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.781  -0.035   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.456   1.349   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.594   2.626   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.270   4.010   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.992   1.456   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -12.667   2.841   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.853   0.180   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.178  -1.204   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.039  -2.481   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.575  -2.374   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -15.437  -3.650   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -15.250  -0.990   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.787  -0.882   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -17.462   0.502   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -17.648  -2.159   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -19.184  -2.051   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -14.389   0.287   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -15.064   1.671   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.642  -1.312   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -9.967  -2.696   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.904  -1.694   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.570  -0.924   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.764  -1.694   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.764  -3.234   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.570  -4.004   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.570  -5.544   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -1.904  -3.234   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.238  -4.004   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -3.238  -5.544   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -4.571  -3.234   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -4.571  -1.694   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.905  -0.924   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -7.239  -1.694   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -8.572  -0.924   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -7.239  -3.234   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -8.572  -4.004   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -9.906  -3.234   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -8.572  -5.544   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -9.906  -6.314   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -5.905  -4.004   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -5.905  -5.544   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   61   71                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   18   29                                                  
CONECT   29   28                                                            
CONECT   30   19   12   31   38                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   30   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   59                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   57                                                  
CONECT   48   47   49   59                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52   47   58                                                  
CONECT   58   57                                                            
CONECT   59   48   41   60                                                  
CONECT   60   59                                                            
CONECT   61    8   62   67                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   61   68                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   80                                                  
CONECT   71   70    8   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   80                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78                                                            
CONECT   80   75   70   81                                                  
CONECT   81   80                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  178    0
END

View in JSmol

Synonyms

Value	Source
3',7-Dimethyl (9'r)-6'-[(9R)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2R)-2-methylbutanoyl]oxy}-10-oxo-9,10-dihydroanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2R)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylic acid	Generator

Chemical Formula

C₆₁H₅₂O₂₀

Average Mass

1105.0670 Da

Monoisotopic Mass

1104.30519 Da

IUPAC Name

3',7-dimethyl (9'R)-6'-[(9R)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2R)-2-methylbutanoyl]oxy}-10-oxo-9,10-dihydroanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2R)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylate

Traditional Name

3',7-dimethyl (9'R)-6'-[(9R)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2R)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2R)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@]1(C2=CC=C3C(=C2O)C(=O)C2=C(C=C(O)C(C(=O)OC)=C2C)[C@]3(OC(=O)[C@H](C)CC)C2=CC=C3C(=O)C4=C(C(C)=C(C(=O)OC)C(O)=C4)C(=O)C3=C2O)C2=CC=CC(O)=C2C(=O)C2=C1C=C(O)C(C(=O)OC)=C2C

InChI Identifier

InChI=1S/C61H52O20/c1-11-23(3)55(72)80-60(30-14-13-15-36(62)47(30)53(70)41-26(6)44(58(75)78-9)38(64)21-34(41)60)33-19-18-31-48(51(33)68)54(71)42-27(7)45(59(76)79-10)39(65)22-35(42)61(31,81-56(73)24(4)12-2)32-17-16-28-46(50(32)67)52(69)40-25(5)43(57(74)77-8)37(63)20-29(40)49(28)66/h13-24,62-65,67-68H,11-12H2,1-10H3/t23-,24-,60-,61-/m1/s1

InChI Key

UBSGRMBRWCDHGU-SJSDVIOUSA-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
Scutia myrtina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Pentacarboxylic acid or derivatives
Hydroxyanthraquinone
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.38	ALOGPS
logP	15.11	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	321.16 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	293.69 m³·mol⁻¹	ChemAxon
Polarizability	112.98 Å³	ChemAxon
Number of Rings	9	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

162894777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate (NP0162109)

MOL for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D MOL for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D SDF for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D-SDF for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

PDB for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D PDB for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

SMILES for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

INCHI for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

Structure for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D Structure for NP0162109 (3',7-dimethyl (9'r)-6'-[(9r)-2,5-dihydroxy-3-(methoxycarbonyl)-4-methyl-9-{[(2r)-2-methylbutanoyl]oxy}-10-oxoanthracen-9-yl]-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-{[(2r)-2-methylbutanoyl]oxy}-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)