NP-MRD: Showing NP-Card for 4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid (NP0225264)

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Record Information

Version

2.0

Created at

2022-09-06 03:56:24 UTC

Updated at

2022-09-06 03:56:24 UTC

NP-MRD ID

NP0225264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

Description

4-{1,5-Dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid is found in Streptomyces lusitanus. Based on a literature review very few articles have been published on 4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062205562D          

 67 74  0  0  0  0            999 V2000
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   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END


  Mrv1652309062205562D          

 67 74  0  0  0  0            999 V2000
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 42 49  1  0  0  0  0
 40 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 37 52  1  0  0  0  0
 28 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 25 55  1  0  0  0  0
 55 56  1  0  0  0  0
 19 56  1  0  0  0  0
 56 57  2  0  0  0  0
 15 58  1  0  0  0  0
 58 59  1  0  0  0  0
 11 59  1  0  0  0  0
 59 60  1  0  0  0  0
  9 61  1  0  0  0  0
 61 62  1  0  0  0  0
  6 62  1  0  0  0  0
 62 63  1  0  0  0  0
  4 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
  2 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0225264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1OC1CCC(=O)C(C)O1)OC1C(C)OC(CC1O)C1=CC=C2C(=O)C3=C(O)C(CC(C)(CC(O)=O)OC4CCC(OC5CCC(=O)C(C)O5)C(C)O4)=CC=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H62O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-10,22-26,33-36,38-41,48,52,55-56H,11-21H2,1-6H3,(H,53,54)

> <INCHI_KEY>
FMPNXDMJKBQLJR-UHFFFAOYSA-N

> <FORMULA>
C49H62O18

> <MOLECULAR_WEIGHT>
939.017

> <EXACT_MASS>
938.393615156

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
101.8432168411684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

> <JCHEM_LOGP>
6.532247966666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.594020658177738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4928850686736994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2294463928102664

> <JCHEM_POLAR_SURFACE_AREA>
249.33999999999992

> <JCHEM_REFRACTIVITY>
234.71880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.874   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.206   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.976   5.184   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.516   5.184   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.206   6.517   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      24.006  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   66                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   64                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   62                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   61                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   59                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   58                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   56                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   55                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   53                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   36                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37                                                       
CONECT   37   36   38   52                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   50                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
CONECT   50   40   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   37                                                       
CONECT   53   28   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   25   56                                                  
CONECT   56   55   19   57                                                  
CONECT   57   56                                                            
CONECT   58   15   59                                                       
CONECT   59   58   11   60                                                  
CONECT   60   59                                                            
CONECT   61    9   62                                                       
CONECT   62   61    6   63                                                  
CONECT   63   62                                                            
CONECT   64    4   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65    2   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoate	Generator

Chemical Formula

C₄₉H₆₂O₁₈

Average Mass

939.0170 Da

Monoisotopic Mass

938.39362 Da

IUPAC Name

4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1CCC(=O)C(C)O1)OC1C(C)OC(CC1O)C1=CC=C2C(=O)C3=C(O)C(CC(C)(CC(O)=O)OC4CCC(OC5CCC(=O)C(C)O5)C(C)O4)=CC=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C49H62O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-10,22-26,33-36,38-41,48,52,55-56H,11-21H2,1-6H3,(H,53,54)

InChI Key

FMPNXDMJKBQLJR-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 lusitanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Cyclic ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
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	6.53	ChemAxon
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	249.34 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	234.72 m³·mol⁻¹	ChemAxon
Polarizability	101.84 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

76513691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid (NP0225264)

MOL for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D MOL for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D SDF for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D-SDF for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

PDB for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D PDB for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

SMILES for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

INCHI for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

Structure for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D Structure for NP0225264 (4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)