NP-MRD: Showing NP-Card for SF2809-IV (NP0005293)

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Record Information

Version

2.0

Created at

2020-12-09 02:34:28 UTC

Updated at

2021-07-15 16:51:35 UTC

NP-MRD ID

NP0005293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SF2809-IV

Provided By

NPAtlas

Description

SF2809-IV belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. SF2809-IV is found in Dactylosporangium. Based on a literature review very few articles have been published on SF2809-IV.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121113D          

 57 61  0  0  0  0            999 V2000
    3.7243    0.3099   -3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.0532   -1.9602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.5670   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    1.5436   -2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.2247   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.9698   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0384    2.3129    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    3.4680   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    4.7096    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    4.8281    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    6.0924    1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    3.6828    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    2.4228    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.1860    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.3198    1.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -0.5703    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.8578    3.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -1.8663    3.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8228   -2.3327    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -1.3249    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -0.8522   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9705   -0.5491   -2.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9120   -1.1683   -3.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124   -1.1594    1.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -1.4928   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -2.5469    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -3.2294    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7796   -3.3340   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 14  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242121113D          

 57 61  0  0  0  0            999 V2000
    3.7243    0.3099   -3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8401   -0.5819   -3.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.0814   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.6921   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.1628   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    3.4100   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    5.6133   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    6.6087    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    3.7413    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724    1.5329    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0198   -2.9035    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -1.3353   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8599   -1.1293   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -1.8977    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -2.8663    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -4.0692    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -3.3340   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -1.4377   -2.3309 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  5 26  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  2  1  0  0  0  0
 13  7  1  0  0  0  0
 22 14  2  0  0  0  0
 33 28  1  0  0  0  0
 21 16  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  6 37  1  6  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 15 43  1  0  0  0  0
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 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(C1=C(C2=C([H])C([H])=C([H])C([H])=C2N1[H])C([H])([H])C([H])([H])O[H])C1=C(O[H])C2=C([H])C([H])=C([H])C([H])=C2N(C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O4/c1-29-22-9-5-3-7-20(22)26(32)24(27(29)33)23(16-10-12-17(31)13-11-16)25-19(14-15-30)18-6-2-4-8-21(18)28-25/h2-13,23,28,30-32H,14-15H2,1H3/t23-/m0/s1

> <INCHI_KEY>
VAIDRVODZNHJKE-UHFFFAOYSA-N

> <FORMULA>
C27H24N2O4

> <MOLECULAR_WEIGHT>
440.499

> <EXACT_MASS>
440.173607261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.128341395767514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(S)-[3-(2-hydroxyethyl)-1H-indol-2-yl](4-hydroxyphenyl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.26096321

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.493656273656368

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.200003913589025

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2550855419199882

> <JCHEM_POLAR_SURFACE_AREA>
96.79

> <JCHEM_REFRACTIVITY>
128.5769

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(S)-[3-(2-hydroxyethyl)-1H-indol-2-yl](4-hydroxyphenyl)methyl]-1-methylquinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
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   -2.9705   -0.5491   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -1.1683   -3.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.8461    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -1.1594    1.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -1.4928   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -2.5469    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -3.2294    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -2.8345   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -1.7704   -1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7796   -3.3340   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -1.4377   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
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 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  2  1  0
 13  7  1  0
 22 14  2  0
 33 28  1  0
 21 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  6
  8 38  1  0
  9 39  1  0
 11 40  1  0
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 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
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 24 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  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       3.724   0.310  -3.076  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.874  -0.053  -1.960  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.748   0.567  -1.655  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.393   1.544  -2.394  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.943   0.225  -0.597  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.318   0.970  -0.285  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.038   2.313   0.251  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.419   3.468  -0.408  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.157   4.710   0.075  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.522   4.828   1.284  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.779   6.092   1.760  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.902   3.683   1.942  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.638   2.423   1.454  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.319   0.186   0.443  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.675   0.320   1.759  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.608  -0.570   2.097  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.301  -0.858   3.278  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.233  -1.866   3.309  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.506  -2.621   2.167  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.823  -2.333   1.015  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.900  -1.325   1.008  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.098  -0.852  -0.019  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.124  -1.394  -1.417  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.970  -0.549  -2.334  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.912  -1.168  -3.604  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.345  -0.846   0.201  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.512  -1.159   1.251  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.514  -1.493  -0.113  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.910  -2.547   0.680  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.094  -3.229   0.398  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.857  -2.834  -0.680  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.449  -1.770  -1.473  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.270  -1.094  -1.188  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.840  -0.582  -3.753  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.207   1.081  -3.692  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.687   0.692  -2.698  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.744   1.163  -1.317  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.959   3.410  -1.371  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.449   5.613  -0.433  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.159   6.609   2.365  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.436   3.741   2.891  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.972   1.533   2.019  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.289   1.014   2.425  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.097  -0.283   4.166  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.801  -2.125   4.216  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.260  -3.419   2.231  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.020  -2.904   0.128  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.049  -1.335  -1.762  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.461  -2.441  -1.389  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.619   0.477  -2.489  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.009  -0.584  -1.930  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.860  -1.129  -3.949  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.701  -1.898   1.876  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.319  -2.866   1.529  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.409  -4.069   1.031  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.780  -3.334  -0.935  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.032  -1.438  -2.331  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7   14   37                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   40                                                       
CONECT   12   10   13   41                                                  
CONECT   13   12    7   42                                                  
CONECT   14    6   15   22                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   46                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23   14                                                  
CONECT   23   22   24   48   49                                             
CONECT   24   23   25   50   51                                             
CONECT   25   24   52                                                       
CONECT   26    5   27   28                                                  
CONECT   27   26   53                                                       
CONECT   28   26   29   33                                                  
CONECT   29   28   30   54                                                  
CONECT   30   29   31   55                                                  
CONECT   31   30   32   56                                                  
CONECT   32   31   33   57                                                  
CONECT   33   32    2   28                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
    3.7243    0.3099   -3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -0.0532   -1.9602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.5670   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    1.5436   -2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.2247   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.9698   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0384    2.3129    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    3.4680   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    4.7096    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    4.8281    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    6.0924    1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    3.6828    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    2.4228    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.1860    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.3198    1.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -0.5703    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.8578    3.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -1.8663    3.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -2.6206    2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -2.3327    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -1.3249    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -0.8522   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3941   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -0.5491   -2.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -1.1683   -3.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.8461    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -1.1594    1.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -1.4928   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -2.5469    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -3.2294    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -2.8345   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -1.7704   -1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -1.0944   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -0.5819   -3.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.0814   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.6921   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.1628   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    3.4100   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    5.6133   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    6.6087    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    3.7413    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724    1.5329    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    1.0143    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.2828    4.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -2.1253    4.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2604   -3.4190    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -2.9035    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -1.3353   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -2.4408   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.4765   -2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -0.5842   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -1.1293   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -1.8977    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -2.8663    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -4.0692    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -3.3340   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -1.4377   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  2  1  0
 13  7  1  0
 22 14  2  0
 33 28  1  0
 21 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  6
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₂₄N₂O₄

Average Mass

440.4990 Da

Monoisotopic Mass

440.17361 Da

IUPAC Name

4-hydroxy-3-[(S)-[3-(2-hydroxyethyl)-1H-indol-2-yl](4-hydroxyphenyl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

Traditional Name

4-hydroxy-3-[(S)-[3-(2-hydroxyethyl)-1H-indol-2-yl](4-hydroxyphenyl)methyl]-1-methylquinolin-2-one

CAS Registry Number

Not Available

SMILES

CN1C(=O)C(C(C2=C(CCO)C3=CC=CC=C3N2)C2=CC=C(O)C=C2)=C(O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C27H24N2O4/c1-29-22-9-5-3-7-20(22)26(32)24(27(29)33)23(16-10-12-17(31)13-11-16)25-19(14-15-30)18-6-2-4-8-21(18)28-25/h2-13,23,28,30-32H,14-15H2,1H3

InChI Key

VAIDRVODZNHJKE-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
Dactylosporangium	NPAtlas	15112956

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Hydroxypyridine
Phenol
Pyridinone
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Pyridine
Heteroaromatic compound
Vinylogous acid
Pyrrole
Lactam
Azacycle
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary 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	3.52	ALOGPS
logP	3.26	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.2	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	96.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.58 m³·mol⁻¹	ChemAxon
Polarizability	48.13 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

NPA018377

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19059359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54686380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for SF2809-IV (NP0005293)

MOL for NP0005293 (SF2809-IV)

3D MOL for NP0005293 (SF2809-IV)

3D SDF for NP0005293 (SF2809-IV)

3D-SDF for NP0005293 (SF2809-IV)

PDB for NP0005293 (SF2809-IV)

3D PDB for NP0005293 (SF2809-IV)

SMILES for NP0005293 (SF2809-IV)

INCHI for NP0005293 (SF2809-IV)

Structure for NP0005293 (SF2809-IV)

3D Structure for NP0005293 (SF2809-IV)