NP-MRD: Showing NP-Card for 2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione (NP0307652)

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Record Information

Version

2.0

Created at

2022-09-11 00:55:50 UTC

Updated at

2022-09-11 00:55:51 UTC

NP-MRD ID

NP0307652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione

Description

2-Acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-1,4,4a,5,12,12a-hexahydrotetracene-1,12-dione belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione is found in Streptomyces argillaceus. 2-Acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-1,4,4a,5,12,12a-hexahydrotetracene-1,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512292D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171512292D          

 49 54  0  0  0  0            999 V2000
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -6.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -5.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -5.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   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  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 23 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C2CC3=C(C(O)=C4C(O)=CC(O)=CC4=C3)C(=O)C2(OC2CC(OC3CC(O)C(O)C(C)O3)C(O)(O)C(C)O2)C(=O)C(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O16/c1-11(34)23-28(40)29(45-4)17-7-15-5-14-6-16(35)8-18(36)24(14)27(39)25(15)31(42)32(17,30(23)41)49-22-10-20(33(43,44)13(3)47-22)48-21-9-19(37)26(38)12(2)46-21/h5-6,8,12-13,17,19-22,26,29,35-40,43-44H,7,9-10H2,1-4H3

> <INCHI_KEY>
HYXSWSJNKRGPDI-UHFFFAOYSA-N

> <FORMULA>
C33H38O16

> <MOLECULAR_WEIGHT>
690.651

> <EXACT_MASS>
690.215985144

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.83598111574653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-1,4,4a,5,12,12a-hexahydrotetracene-1,12-dione

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.7900255993333336

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.727707066424157

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.953200825219898

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525607661999265

> <JCHEM_POLAR_SURFACE_AREA>
259.2

> <JCHEM_REFRACTIVITY>
164.22270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4H-tetracene-1,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.794 -12.315   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.178 -11.171   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.036  -9.409   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.766  -8.538   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.430  -8.946   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    6   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    4   22   42                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27                                                       
CONECT   36   25   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   23                                                       
CONECT   42   21   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₆

Average Mass

690.6510 Da

Monoisotopic Mass

690.21599 Da

IUPAC Name

2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-1,4,4a,5,12,12a-hexahydrotetracene-1,12-dione

Traditional Name

2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4H-tetracene-1,12-dione

CAS Registry Number

Not Available

SMILES

COC1C2CC3=C(C(O)=C4C(O)=CC(O)=CC4=C3)C(=O)C2(OC2CC(OC3CC(O)C(O)C(C)O3)C(O)(O)C(C)O2)C(=O)C(C(C)=O)=C1O

InChI Identifier

InChI=1S/C33H38O16/c1-11(34)23-28(40)29(45-4)17-7-15-5-14-6-16(35)8-18(36)24(14)27(39)25(15)31(42)32(17,30(23)41)49-22-10-20(33(43,44)13(3)47-22)48-21-9-19(37)26(38)12(2)46-21/h5-6,8,12-13,17,19-22,26,29,35-40,43-44H,7,9-10H2,1-4H3

InChI Key

HYXSWSJNKRGPDI-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 argillaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

Glycosyl compound
2-naphthol
1-naphthol
O-glycosyl compound
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Monosaccharide
Oxane
Vinylogous acid
1,2-diol
Ketone
Secondary alcohol
Acetal
Carbonyl hydrate
Dialkyl ether
Enol
Ether
Oxacycle
Organoheterocyclic compound
Polyol
1,1-diol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen 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	1.13	ALOGPS
logP	1.79	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.22 m³·mol⁻¹	ChemAxon
Polarizability	67.84 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione (NP0307652)

MOL for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

3D MOL for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

3D SDF for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

3D-SDF for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

PDB for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

3D PDB for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

SMILES for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

INCHI for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

Structure for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)

3D Structure for NP0307652 (2-acetyl-12a-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,8,10,11-tetrahydroxy-4-methoxy-4a,5-dihydro-4h-tetracene-1,12-dione)