NP-MRD: Showing NP-Card for 2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid (NP0214432)

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Record Information

Version

2.0

Created at

2022-09-05 13:43:50 UTC

Updated at

2022-09-05 13:43:51 UTC

NP-MRD ID

NP0214432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid

Description

B-DX belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on B-DX.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215432D          

 50 55  0  0  1  0            999 V2000
    7.8482    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052215432D          

 50 55  0  0  1  0            999 V2000
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    5.0740    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    1.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    2.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    4.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5163   -1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.8460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -2.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -1.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1016   -2.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  2  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 35 47  1  0  0  0  0
 15 47  1  0  0  0  0
 47 48  1  6  0  0  0
 13 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0214432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(C(O)=C4C(=C3)[C@H](O)[C@@H](OC3OC(C)C(N)C(O)C3O)C3=C4C(O)=C(C(O)=NC(C)C(O)=O)C(C)=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/t10?,11?,23?,26-,29?,30?,31-,34?/m0/s1

> <INCHI_KEY>
RLAZQZRIYCOWMY-RZXVDTATSA-N

> <FORMULA>
C34H34N2O14

> <MOLECULAR_WEIGHT>
694.646

> <EXACT_MASS>
694.201003783

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
68.38617678191396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(10S,11S)-10-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl](hydroxy)methylidene}amino)propanoic acid

> <JCHEM_LOGP>
1.2137508769401906

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.8489006975671085

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.824737201515564

> <JCHEM_PKA_STRONGEST_BASIC>
9.283585113618864

> <JCHEM_POLAR_SURFACE_AREA>
279.11999999999995

> <JCHEM_REFRACTIVITY>
172.3399

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({[(10S,11S)-10-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl](hydroxy)methylidene}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      14.650   2.478   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.170   2.906   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.061   1.838   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.431   0.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.321  -0.725   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.691  -2.220   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.841  -0.298   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.471   1.197   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.581   2.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.992   1.624   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.622   3.119   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.882   0.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.252  -0.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.142  -2.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.663  -1.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.293  -0.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.403   0.984   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.033   2.478   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.813   0.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.704  -0.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.224  -0.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.146   1.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.625   1.624   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.964   2.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.594   3.760   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.704   4.828   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.886   4.187   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.256   5.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.146   6.750   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.735   6.109   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.845   5.041   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.105   7.604   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.443   1.838   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.553   2.906   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.073  -2.220   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.964  -3.288   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.516  -2.861   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.886  -1.366   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.365  -0.938   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.735   0.556   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.475  -2.006   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.955  -1.579   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -3.105  -3.501   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.215  -4.569   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.625  -3.928   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.256  -5.423   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.553  -2.647   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.923  -4.142   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.732  -1.366   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.101  -2.861   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   49                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   47                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   33                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   24   19   34                                                  
CONECT   34   33                                                            
CONECT   35   20   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37   46                                                  
CONECT   46   45                                                            
CONECT   47   35   15   48                                                  
CONECT   48   47                                                            
CONECT   49   13    7   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄N₂O₁₄

Average Mass

694.6460 Da

Monoisotopic Mass

694.20100 Da

IUPAC Name

2-({[(10S,11S)-10-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl](hydroxy)methylidene}amino)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(C(O)=C4C(=C3)[C@H](O)[C@@H](OC3OC(C)C(N)C(O)C3O)C3=C4C(O)=C(C(O)=NC(C)C(O)=O)C(C)=C3)C(=O)C2=C1

InChI Identifier

InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/t10?,11?,23?,26-,29?,30?,31-,34?/m0/s1

InChI Key

RLAZQZRIYCOWMY-RZXVDTATSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Aminoglycoside core
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Phenanthrene
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
2-naphthalenecarboxamide
2-naphthalenecarboxylic acid or derivatives
Hexose monosaccharide
Alanine or derivatives
1-naphthol
Alpha-amino acid or derivatives
Salicylic acid or derivatives
Anisole
Aryl ketone
Amino saccharide
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Carboxamide group
Amino acid
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Primary amine
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organooxygen compound
Organic oxide
Organonitrogen compound
Primary aliphatic amine
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	1.21	ChemAxon
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	172.34 m³·mol⁻¹	ChemAxon
Polarizability	68.39 Å³	ChemAxon
Number of Rings	6	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

C00005670

Chemspider ID

397770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

METLIN ID

Not Available

PubChem Compound

451563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid (NP0214432)

MOL for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

3D MOL for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

3D SDF for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

3D-SDF for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

PDB for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

3D PDB for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

SMILES for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

INCHI for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

Structure for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)

3D Structure for NP0214432 (2-({[(5s,6s)-5-[(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)propanoic acid)