NP-MRD: Showing NP-Card for 6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate (NP0297104)

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Record Information

Version

2.0

Created at

2022-09-10 07:08:16 UTC

Updated at

2022-09-10 07:08:17 UTC

NP-MRD ID

NP0297104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate

Description

6-(2,3,4A,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate 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. 6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate is found in Streptomyces fradiae. Based on a literature review very few articles have been published on 6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209082D          

 53 58  0  0  0  0            999 V2000
   16.0174    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6673    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8613    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1769   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 53  1  0  0  0  0
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M  END

     RDKit          3D

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 46 44  1  0
 44 45  1  6
 44 43  1  0
 43 40  1  0
 40 41  1  0
 40 42  1  6
 40 38  1  0
 38 39  1  0
 38 36  1  0
 36 37  2  0
 36 34  1  0
 34 35  1  1
 30 28  1  0
 28 29  2  0
 28 25  1  0
 25 26  2  0
 26 27  1  0
  4  2  1  1
  2  1  1  0
  2  3  2  0
  7 51  1  0
 49 17  1  0
 26 21  1  0
 25 24  1  0
 34 31  1  0
 34 44  1  0
 52 93  1  0
 52 94  1  0
 52 95  1  0
 51 92  1  6
  5 57  1  0
  5 58  1  0
  5 59  1  0
  7 60  1  6
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 17 67  1  1
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  6
 49 88  1  6
 50 89  1  0
 50 90  1  0
 50 91  1  0
 22 73  1  0
 23 74  1  0
 47 87  1  0
 46 86  1  0
 45 85  1  0
 43 83  1  0
 43 84  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
 38 77  1  1
 39 78  1  0
 35 76  1  0
 27 75  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
M  END


  Mrv1652309102209082D          

 53 58  0  0  0  0            999 V2000
   16.0174    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6673    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1393    0.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8453    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8613    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0012    0.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2789    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8665    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9762    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   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
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    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
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0267    1.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 32 49  1  0  0  0  0
 22 50  1  0  0  0  0
 50 51  1  0  0  0  0
 19 51  1  0  0  0  0
 51 52  1  0  0  0  0
  9 53  1  0  0  0  0
  4 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(C)(OC1C=CC=CC=CC(=O)OC1CCC(OC1C)C1=CC=C2C(=O)C3=C(C=CC4(O)CC(C)(O)C(O)C(=O)C34O)C(=O)C2=C1O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O14/c1-19-25(51-28(41)11-9-7-6-8-10-26-20(2)52-37(5,53-26)21(3)40)14-15-27(50-19)22-12-13-23-29(31(22)42)32(43)24-16-17-38(48)18-36(4,47)34(45)35(46)39(38,49)30(24)33(23)44/h6-13,16-17,19-20,25-27,34,42,45,47-49H,14-15,18H2,1-5H3

> <INCHI_KEY>
NTFLICHOHDNVDL-UHFFFAOYSA-N

> <FORMULA>
C39H42O14

> <MOLECULAR_WEIGHT>
734.751

> <EXACT_MASS>
734.257456032

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
77.73901693624498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate

> <JCHEM_LOGP>
2.7439701216666643

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.858684506894512

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.790498399097848

> <JCHEM_PKA_STRONGEST_BASIC>
-3.339073168881842

> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999996

> <JCHEM_REFRACTIVITY>
191.13160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      29.899   4.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.246   2.687   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      30.127   1.424   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      27.711   2.556   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.741   4.096   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      28.002   1.044   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.654   0.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.463  -1.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.530   1.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.017   1.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.009   2.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.497   1.934   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.489   3.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.977   2.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.968   3.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.456   3.680   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.448   4.844   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      15.952   2.225   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.440   1.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.936   0.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.424   0.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.854  -0.103   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.150  -0.716   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.524   1.228   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.830   3.389   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.919   2.807   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.432   3.098   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.936   4.553   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      26.183   2.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   53                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   53                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   51                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   50                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   49                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   26   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37   38   46                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   36   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   32                                                       
CONECT   50   22   51                                                       
CONECT   51   50   19   52                                                  
CONECT   52   51                                                            
CONECT   53    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
6-(2,3,4a,8,12b-Pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoic acid	Generator

Chemical Formula

C₃₉H₄₂O₁₄

Average Mass

734.7510 Da

Monoisotopic Mass

734.25746 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(C)(OC1C=CC=CC=CC(=O)OC1CCC(OC1C)C1=CC=C2C(=O)C3=C(C=CC4(O)CC(C)(O)C(O)C(=O)C34O)C(=O)C2=C1O)C(C)=O

InChI Identifier

InChI=1S/C39H42O14/c1-19-25(51-28(41)11-9-7-6-8-10-26-20(2)52-37(5,53-26)21(3)40)14-15-27(50-19)22-12-13-23-29(31(22)42)32(43)24-16-17-38(48)18-36(4,47)34(45)35(46)39(38,49)30(24)33(23)44/h6-13,16-17,19-20,25-27,34,42,45,47-49H,14-15,18H2,1-5H3

InChI Key

NTFLICHOHDNVDL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces fradiae	LOTUS Database	35616633

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
Hydroxyanthraquinone
Anthraquinone
9,10-anthraquinone
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Ketal
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.74	ChemAxon
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Rotatable Bond Count	8	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

163061580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate (NP0297104)

MOL for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

3D MOL for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

3D SDF for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

3D-SDF for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

PDB for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

3D PDB for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

SMILES for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

INCHI for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

Structure for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)

3D Structure for NP0297104 (6-(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)-2-methyloxan-3-yl 7-(2-acetyl-2,5-dimethyl-1,3-dioxolan-4-yl)hepta-2,4,6-trienoate)