NP-MRD: Showing NP-Card for Resistoflavine (NP0006264)

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Record Information

Version

1.0

Created at

2020-12-09 03:18:08 UTC

Updated at

2021-07-15 16:54:18 UTC

NP-MRD ID

NP0006264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Resistoflavine

Provided By

NPAtlas

Description

2,12,14,17-Tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.0⁵,¹⁸.0⁸,¹⁷.0¹¹,¹⁶]Nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Resistoflavine is found in Streptomyces, Streptomyces corchorusii and Streptomyces resistomycificus. It was first documented in 2007 (PMID: 16580188). Based on a literature review very few articles have been published on 2,12,14,17-tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.0⁵,¹⁸.0⁸,¹⁷.0¹¹,¹⁶]Nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 45 49  0  0  0  0            999 V2000
    4.4711   -1.9236    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.7520    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.5441    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.6261    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9298    0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    1.4378    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118263D          

 45 49  0  0  0  0            999 V2000
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 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(C3=C([H])C(=O)C4=C5C(=C(O[H])C([H])=C4C([H])([H])[H])C(=O)C1=C2[C@@]35O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O7/c1-7-4-8(23)14-17-13(7)11(26)6-12-21(2,3)20(28)16-10(25)5-9(24)15(19(14)27)18(16)22(12,17)29/h4-6,23-25,29H,1-3H3/t22-/m1/s1

> <INCHI_KEY>
FRXZTKQCZPGFDX-UHFFFAOYSA-N

> <FORMULA>
C22H16O7

> <MOLECULAR_WEIGHT>
392.363

> <EXACT_MASS>
392.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.650660727681355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,12,14,17-tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.000081407333333

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.771973109588094

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.104426756581353

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104248802347567

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
104.36909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,12,14,17-tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
    4.4711   -1.9236    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.7520    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.5441    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.6261    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9298    0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    1.4378    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.1654    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.9234    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -2.2606    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -3.2771    0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.4280    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -1.3922    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -1.6963   -0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6862   -1.9393    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.9054   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.5425   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.8413   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    0.8180   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.8524   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    1.6808   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    3.1617   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    3.4048   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    4.7072   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    2.3680   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.0481   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -0.0453    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3138    0.0579    1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    2.5749    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    3.7222    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -2.4991   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -2.5562    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -1.5237    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    0.7077    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.0789    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -3.4547   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -2.3505    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -2.7120    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -1.0203    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -3.0141   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -3.8358   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   -2.8400   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317    0.8441   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    3.9669   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    5.0807   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    0.9558    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  1
 24 28  1  0
 28 29  2  0
  8  2  1  0
 26 12  1  0
 28  6  1  0
 26  7  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.471  -1.924   0.262  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.551  -0.752   0.261  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.060   0.544   0.299  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.185   1.626   0.294  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.640   2.930   0.330  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.821   1.438   0.252  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.302   0.165   0.221  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.190  -0.923   0.222  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.638  -2.261   0.136  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.418  -3.277   0.125  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.200  -2.428   0.062  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.609  -1.392   0.089  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.089  -1.696  -0.007  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.686  -1.939   1.339  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.228  -2.905  -0.898  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.740  -0.543  -0.716  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.721  -0.841  -1.425  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.291   0.818  -0.610  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.142   1.852  -0.962  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.454   1.681  -1.352  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.682   3.162  -0.929  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.360   3.405  -0.540  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.958   4.707  -0.524  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.526   2.368  -0.194  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.963   1.048  -0.212  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.135  -0.045   0.323  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.314   0.058   1.803  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.903   2.575   0.048  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.386   3.722   0.088  0.00  0.00           O+0
HETATM   30  H   UNK     0       4.449  -2.499  -0.679  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.354  -2.556   1.179  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.527  -1.524   0.332  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.130   0.708   0.333  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.641   3.079   0.361  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.160  -3.455  -0.015  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.922  -2.350   2.014  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.502  -2.712   1.244  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.142  -1.020   1.786  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.366  -3.014  -1.605  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.376  -3.836  -0.290  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.132  -2.840  -1.555  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.932   0.844  -1.405  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.346   3.967  -1.202  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.113   5.081  -0.284  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.022   0.956   2.002  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   34                                                       
CONECT    6    4    7   28                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9    2                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13   36   37   38                                             
CONECT   15   13   39   40   41                                             
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   42                                                       
CONECT   21   19   22   43                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   44                                                       
CONECT   24   22   25   28                                                  
CONECT   25   24   26   18                                                  
CONECT   26   25   27   12    7                                             
CONECT   27   26   45                                                       
CONECT   28   24   29    6                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    5                                                            
CONECT   35   11                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
    4.4711   -1.9236    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.7520    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.5441    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.6261    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9298    0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    1.4378    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.1654    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.9234    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -2.2606    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -3.2771    0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.4280    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -1.3922    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -1.6963   -0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6862   -1.9393    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.9054   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.5425   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.8413   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    0.8180   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.8524   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    1.6808   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    3.1617   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    3.4048   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    4.7072   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    2.3680   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.0481   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -0.0453    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3138    0.0579    1.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    2.5749    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    3.7222    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -2.4991   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -2.5562    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -1.5237    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    0.7077    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.0789    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -3.4547   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -2.3505    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -2.7120    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -1.0203    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -3.0141   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -3.8358   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   -2.8400   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317    0.8441   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    3.9669   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    5.0807   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    0.9558    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  1
 24 28  1  0
 28 29  2  0
  8  2  1  0
 26 12  1  0
 28  6  1  0
 26  7  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 27 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Resistoflavin	MeSH

Chemical Formula

C₂₂H₁₆O₇

Average Mass

392.3630 Da

Monoisotopic Mass

392.08960 Da

IUPAC Name

2,12,14,17-tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione

Traditional Name

2,12,14,17-tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C4C(=C(O)C=C3O)C(=O)C(C)(C)C3=CC(=O)C1=C2C43O

InChI Identifier

InChI=1S/C22H16O7/c1-7-4-8(23)14-17-13(7)11(26)6-12-21(2,3)20(28)16-10(25)5-9(24)15(19(14)27)18(16)22(12,17)29/h4-6,23-25,29H,1-3H3

InChI Key

FRXZTKQCZPGFDX-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	NPAtlas	16580188
Streptomyces chibaensis	LOTUS Database	35616633
Streptomyces resistomycificus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Anthracene
Phenanthrene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Tertiary alcohol
Ketone
Polyol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.61	ALOGPS
logP	4	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.1	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	104.37 m³·mol⁻¹	ChemAxon
Polarizability	38.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019089

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

171446

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

198084

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gorajana A, Venkatesan M, Vinjamuri S, Kurada BV, Peela S, Jangam P, Poluri E, Zeeck A: Resistoflavine, cytotoxic compound from a marine actinomycete, Streptomyces chibaensis AUBN1/7. Microbiol Res. 2007;162(4):322-7. doi: 10.1016/j.micres.2006.01.012. Epub 2006 Mar 31. [PubMed:16580188 ]

Showing NP-Card for Resistoflavine (NP0006264)

MOL for NP0006264 (Resistoflavine)

3D MOL for NP0006264 (Resistoflavine)

3D SDF for NP0006264 (Resistoflavine)

3D-SDF for NP0006264 (Resistoflavine)

PDB for NP0006264 (Resistoflavine)

3D PDB for NP0006264 (Resistoflavine)

SMILES for NP0006264 (Resistoflavine)

INCHI for NP0006264 (Resistoflavine)

Structure for NP0006264 (Resistoflavine)

3D Structure for NP0006264 (Resistoflavine)