NP-MRD: Showing NP-Card for 4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione (NP0150808)

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Record Information

Version

2.0

Created at

2022-09-02 07:01:31 UTC

Updated at

2022-09-02 07:01:31 UTC

NP-MRD ID

NP0150808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

4A,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. Based on a literature review very few articles have been published on 4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209012D          

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M  END

     RDKit          3D

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 41 88  1  0
 41 89  1  0
 44 90  1  0
 24 67  1  0
 25 68  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 12 61  1  0
  4 55  1  6
  2 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 48 92  1  0
 47 91  1  0
M  END


  Mrv1652309022209012D          

 50 56  0  0  0  0            999 V2000
    8.4956   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752   -0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -0.3836    0.0000 O   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
    6.0260    0.6579    0.0000 C   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
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    0.1387    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  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 27 42  1  0  0  0  0
 26 43  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  2  0  0  0  0
  4 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0150808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1O)OC1CCC(OC1C)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC3(O)CC(C)(CC(=O)C13O)OC1OC(C)C(=O)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-6,8,12-14,17-19,23,25-26,28-29,38,41,44-45H,7,9-11,15-16H2,1-4H3

> <INCHI_KEY>
MCDSLJCOWVFKEL-UHFFFAOYSA-N

> <FORMULA>
C37H42O13

> <MOLECULAR_WEIGHT>
694.73

> <EXACT_MASS>
694.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.19958028831446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.8456866396666665

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154784513241742

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.790712204355801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467820708193

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
177.5103

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      15.858  -2.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.887  -1.424   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.366  -1.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.395  -0.472   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.874  -0.716   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.249   1.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.375  -1.558   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.870  -0.103   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.895   3.389   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.691   1.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.699   0.188   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.211   0.479   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.715   1.934   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.228   2.225   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.732   3.680   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.244   3.971   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.748   5.427   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.740   6.591   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.244   8.046   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.228   6.300   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.219   7.464   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.723   4.844   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.707   3.098   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.211   4.553   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.195   2.807   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.944   0.966   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.465   1.210   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.436   0.015   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.957   0.259   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14   45                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    6                                                       
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   43                                                  
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40   30   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   27                                                       
CONECT   43   26   22   44                                                  
CONECT   44   43                                                            
CONECT   45   23   13   46                                                  
CONECT   46   45                                                            
CONECT   47    4   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    2   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₃

Average Mass

694.7300 Da

Monoisotopic Mass

694.26254 Da

IUPAC Name

4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC1CCC(OC1C)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC3(O)CC(C)(CC(=O)C13O)OC1OC(C)C(=O)C=C1)C2=O

InChI Identifier

InChI=1S/C37H42O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-6,8,12-14,17-19,23,25-26,28-29,38,41,44-45H,7,9-11,15-16H2,1-4H3

InChI Key

MCDSLJCOWVFKEL-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
Naphthalene
Quinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Dihydropyranone
Oxane
Pyran
Benzenoid
Tertiary alcohol
Cyclic alcohol
Vinylogous acid
Cyclic ketone
Secondary alcohol
Ketone
Acetal
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
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	2.87	ALOGPS
logP	2.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.51 m³·mol⁻¹	ChemAxon
Polarizability	73.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78169823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione (NP0150808)

MOL for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

3D MOL for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

3D SDF for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

3D-SDF for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

PDB for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

3D PDB for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

SMILES for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

INCHI for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

Structure for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)

3D Structure for NP0150808 (4a,8,12b-trihydroxy-9-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}-3-methyl-3-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-2,4-dihydrotetraphene-1,7,12-trione)