NP-MRD: Showing NP-Card for (9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione (NP0162984)

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Record Information

Version

2.0

Created at

2022-09-02 21:31:00 UTC

Updated at

2022-09-02 21:31:00 UTC

NP-MRD ID

NP0162984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione

Description

(9'S,10R)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10'-dione belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione is found in Asphodelus ramosus. Based on a literature review very few articles have been published on (9'S,10R)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223312D          

 47 53  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309022223312D          

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    4.4189   -6.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -5.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -7.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -8.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -9.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -8.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -9.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -8.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -7.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -6.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2915   -7.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -6.2710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5408   -5.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -4.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -5.2552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4757   -4.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -6.0721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2460   -6.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -6.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5462   -7.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -3.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -4.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -3.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -1.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -1.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  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
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  6  0  0  0
  9 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0162984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3[C@](O)([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2=C1)[C@]1(O)C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O12/c1-13-8-18-25(21(37)10-13)30(42)24-15(4-3-5-20(24)36)34(18,45)17-7-6-16-27(28(17)40)31(43)26-19(9-14(2)11-22(26)38)35(16,46)33-32(44)29(41)23(39)12-47-33/h3-11,23,29,32-33,36-41,44-46H,12H2,1-2H3/t23-,29+,32-,33-,34-,35-/m1/s1

> <INCHI_KEY>
XFCSPBFUPHPXDZ-FKDYJKFUSA-N

> <FORMULA>
C35H30O12

> <MOLECULAR_WEIGHT>
642.613

> <EXACT_MASS>
642.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.1614040324504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9'S,10R)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10'-dione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
4.775375322333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.502309131289215

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.055262108569343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6407293160612557

> <JCHEM_POLAR_SURFACE_AREA>
225.43999999999997

> <JCHEM_REFRACTIVITY>
168.174

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9'S,10R)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione

> <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      15.036  -7.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.703  -7.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.703  -5.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.369  -4.855   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.369  -3.315   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.035  -5.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.035  -7.165   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.369  -7.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.702  -7.935   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.691  -9.115   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.712  -9.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.195  -8.847   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.205 -10.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.732 -11.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.249 -11.742   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.238 -10.562   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.755 -10.829   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.775 -13.189   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.292 -13.456   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.785 -14.369   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.312 -15.816   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.829 -16.083   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.322 -16.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.806 -16.728   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.816 -17.908   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.279 -15.281   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.269 -14.101   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.742 -12.654   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.277 -13.130   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.528 -11.706   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.743 -10.181   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.529  -9.233   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.101  -9.810   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.888  -8.862   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.887 -11.335   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.459 -11.912   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.101 -12.283   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.886 -13.808   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.368  -7.165   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.034  -7.935   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.701  -7.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.701  -5.625   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.034  -4.855   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.034  -3.315   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.368  -5.625   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.702  -4.855   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.702  -3.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11   39                                             
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   14   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37                                                            
CONECT   39    9   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39   46                                                  
CONECT   46   45    6   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₁₂

Average Mass

642.6130 Da

Monoisotopic Mass

642.17373 Da

IUPAC Name

(9'S,10R)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10'-dione

Traditional Name

(9'S,10R)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3[C@](O)([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2=C1)[C@]1(O)C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C)C=C12

InChI Identifier

InChI=1S/C35H30O12/c1-13-8-18-25(21(37)10-13)30(42)24-15(4-3-5-20(24)36)34(18,45)17-7-6-16-27(28(17)40)31(43)26-19(9-14(2)11-22(26)38)35(16,46)33-32(44)29(41)23(39)12-47-33/h3-11,23,29,32-33,36-41,44-46H,12H2,1-2H3/t23-,29+,32-,33-,34-,35-/m1/s1

InChI Key

XFCSPBFUPHPXDZ-FKDYJKFUSA-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
Asphodelus ramosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Tertiary alcohol
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
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	2.16	ALOGPS
logP	4.78	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	225.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	168.17 m³·mol⁻¹	ChemAxon
Polarizability	64.16 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163187164

PDB ID

Not Available

ChEBI ID

Not Available

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References

General References

LOTUS database [Link]

Showing NP-Card for (9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione (NP0162984)

MOL for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

3D MOL for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

3D SDF for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

3D-SDF for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

PDB for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

3D PDB for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

SMILES for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

INCHI for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

Structure for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)

3D Structure for NP0162984 ((9's,10r)-1,4',5',8,9',10-hexahydroxy-2',6-dimethyl-10-[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-[2,9'-bianthracene]-9,10'-dione)