NP-MRD: Showing NP-Card for 9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione (NP0290239)

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Record Information

Version

2.0

Created at

2022-09-09 20:50:00 UTC

Updated at

2022-09-09 20:50:00 UTC

NP-MRD ID

NP0290239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

Description

9-[4-({5-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. 9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione is found in Streptomyces fradiae, Streptomyces globisporus and Streptomyces violaceolatus. 9-[4-({5-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510592D          

 60 67  0  0  0  0            999 V2000
    2.6048   -2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  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
 22 23  2  0  0  0  0
 10 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
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 22 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END

     RDKit          3D

116123  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241510592D          

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M  END
> <DATABASE_ID>
NP0290239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1O)OC12C(=O)CC(C)(O)CC1(O)C=CC1=C2C(=O)C2=CC=C(C3CC(OC4CCC(OC5CC(O)C(O)C(C)O5)C(C)O4)C(O)C(C)O3)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3

> <INCHI_KEY>
FJSYXNOFZQFOAN-UHFFFAOYSA-N

> <FORMULA>
C43H56O17

> <MOLECULAR_WEIGHT>
844.904

> <EXACT_MASS>
844.351750343

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
88.75091038110665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.0809305069999973

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.561132890925439

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789866861488004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.904569079875537

> <JCHEM_POLAR_SURFACE_AREA>
257.42999999999995

> <JCHEM_REFRACTIVITY>
208.25560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.862  -5.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.870  -4.178   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.366  -2.722   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.887  -1.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.383  -4.469   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.887  -5.924   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.870  -0.103   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.251  -1.929   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.249   1.228   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.874  -0.716   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.895   3.389   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.691   1.352   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.195   2.807   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.707   3.098   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.211   4.553   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.723   4.844   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.732   3.680   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.244   3.971   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.748   5.427   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.260   5.718   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.764   7.173   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.277   7.464   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.781   8.919   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.293   9.210   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.772  10.083   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.277  11.538   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.260   9.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.252  10.956   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.756   8.337   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.740   6.591   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.244   8.046   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.228   6.300   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.715   1.934   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.228   2.225   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.211   0.479   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.219  -0.685   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.699   0.188   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   18   23                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   59                                                  
CONECT   23   22   10   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   58                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   56                                                  
CONECT   30   29   31   55                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   50                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39                                                       
CONECT   48   37   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   34                                                       
CONECT   51   32   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   30                                                       
CONECT   56   29   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   26   59                                                  
CONECT   59   58   22   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Value	Source
Urdamycin a	MeSH

Chemical Formula

C₄₃H₅₆O₁₇

Average Mass

844.9040 Da

Monoisotopic Mass

844.35175 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC12C(=O)CC(C)(O)CC1(O)C=CC1=C2C(=O)C2=CC=C(C3CC(OC4CCC(OC5CC(O)C(O)C(C)O5)C(C)O4)C(O)C(C)O3)C(O)=C2C1=O

InChI Identifier

InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3

InChI Key

FJSYXNOFZQFOAN-UHFFFAOYSA-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
Streptomyces fradiae	LOTUS Database	35616633
Streptomyces globisporus	LOTUS Database	35616633
Streptomyces violaceolatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Anthraquinone glycosides

Alternative Parents

Substituents

Anthraquinone glycoside
Angucycline core
Hydroxyanthraquinone
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Quinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.29	ALOGPS
logP	1.08	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	208.26 m³·mol⁻¹	ChemAxon
Polarizability	88.75 Å³	ChemAxon
Number of Rings	8	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

340932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione (NP0290239)

MOL for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D MOL for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D SDF for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D-SDF for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

PDB for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D PDB for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

SMILES for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

INCHI for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

Structure for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D Structure for NP0290239 (9-[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)