NP-MRD: Showing NP-Card for 2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid (NP0250768)

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Record Information

Version

1.0

Created at

2022-09-07 13:43:00 UTC

Updated at

2022-09-07 13:43:00 UTC

NP-MRD ID

NP0250768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid

Description

2,4-Dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid 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. 2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid is found in Streptomyces fradiae. Based on a literature review very few articles have been published on 2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215432D          

 52 57  0  0  0  0            999 V2000
  -11.9908   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3895   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2081   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3640   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1534   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6850   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1872    0.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5036   -0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6417   -0.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0394   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2293   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6892   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8790   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3390   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9887   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3827   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4628   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 11 10  1  4  0  0  0
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 37 38  1  0  0  0  0
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 33 39  1  0  0  0  0
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 37 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
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    7.7267    0.2140    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    0.0631    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.1181   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -0.2151   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -0.1363    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 83  1  0
 48 84  1  0
 49 85  1  0
 49 86  1  0
 36 78  1  0
 34 77  1  0
 30 76  1  0
  8 60  1  0
M  END


  Mrv1652309072215432D          

 52 57  0  0  0  0            999 V2000
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  -13.1872    0.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5036   -0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5288   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9887   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4782   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -1.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -2.8518    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 37 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(C)(OC1C=CC=CC=CC(=O)OC1CCC(OC1C)C1=CC=C2C(=O)C3=C4C(=O)C(O)C(C)(O)CC4=C(O)C=C3C(=O)C2=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H38O14/c1-17-24(50-27(40)10-8-6-5-7-9-25-18(2)51-38(4,52-25)36(46)47)13-14-26(49-17)19-11-12-20-30(31(19)41)33(43)21-15-23(39)22-16-37(3,48)35(45)34(44)29(22)28(21)32(20)42/h5-12,15,17-18,24-26,35,39,41,45,48H,13-14,16H2,1-4H3,(H,46,47)

> <INCHI_KEY>
SBGGQXGOQWLPLU-UHFFFAOYSA-N

> <FORMULA>
C38H38O14

> <MOLECULAR_WEIGHT>
718.708

> <EXACT_MASS>
718.226155904

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
75.6707185260068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid

> <JCHEM_LOGP>
4.579960401666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.501763667914387

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.473130499779178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.390561289954622

> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999996

> <JCHEM_REFRACTIVITY>
185.82650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -22.383  -4.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.127  -3.517   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -24.655  -3.326   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -24.946  -1.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.420  -2.261   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.545  -0.395   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -24.616   0.833   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -27.073  -0.205   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -23.598  -1.070   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -22.474  -2.122   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.961  -1.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.953  -2.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.441  -2.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.433  -3.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.920  -3.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.912  -4.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.400  -4.450   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.392  -5.614   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -12.896  -2.995   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.384  -2.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.880  -1.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.367  -0.958   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.359  -2.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.847  -1.831   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.343  -0.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.831  -0.085   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.822  -1.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.327  -2.704   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.839  -2.995   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.343  -4.450   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.318  -3.868   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.822  -5.323   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.806  -3.577   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.798  -4.741   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.714  -4.450   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.722  -5.614   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.218  -2.995   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.210  -1.831   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.302  -2.122   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.310  -0.958   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.806   0.497   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.714  -0.376   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.294   0.788   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.227  -0.085   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.731   1.370   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.235  -1.249   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.206  -0.054   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.580  -1.998   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.731  -2.704   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.863  -3.577   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -10.376  -3.868   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.880  -5.323   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9    2   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                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   51                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   50                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   49                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   33   40                                                  
CONECT   40   39   27   41                                                  
CONECT   41   40                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   37                                                       
CONECT   50   23   51                                                       
CONECT   51   50   20   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
2,4-Dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylate	Generator

Chemical Formula

C₃₈H₃₈O₁₄

Average Mass

718.7080 Da

Monoisotopic Mass

718.22616 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=C4C(=O)C(O)C(C)(O)CC4=C(O)C=C3C(=O)C2=C1O)C(O)=O

InChI Identifier

InChI=1S/C38H38O14/c1-17-24(50-27(40)10-8-6-5-7-9-25-18(2)51-38(4,52-25)36(46)47)13-14-26(49-17)19-11-12-20-30(31(19)41)33(43)21-15-23(39)22-16-37(3,48)35(45)34(44)29(22)28(21)32(20)42/h5-12,15,17-18,24-26,35,39,41,45,48H,13-14,16H2,1-4H3,(H,46,47)

InChI Key

SBGGQXGOQWLPLU-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
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
Phenanthrol
Anthracene
Phenanthrene
Tetralin
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Ketal
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Vinylogous acid
Meta-dioxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Ketone
1,2-diol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Acetal
Ether
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

78147580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid (NP0250768)

MOL for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

3D MOL for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

3D SDF for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

3D-SDF for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

PDB for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

3D PDB for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

SMILES for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

INCHI for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

Structure for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)

3D Structure for NP0250768 (2,4-dimethyl-5-(7-{[2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl)-1,3-dioxolane-2-carboxylic acid)