NP-MRD: Showing NP-Card for Streptophenazine C (NP0007681)

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Record Information

Version

1.0

Created at

2020-12-09 04:29:54 UTC

Updated at

2021-07-15 16:58:15 UTC

NP-MRD ID

NP0007681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Streptophenazine C

Provided By

NPAtlas

Description

Streptophenazine C is found in Streptomyces sp. It was first documented in 2008 (PMID: 18396903). Based on a literature review very few articles have been published on Streptophenazine C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119023D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242119023D          

 56 58  0  0  0  0            999 V2000
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    7.7202   -1.7465   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -3.6229   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -3.1739   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.6529   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.1827   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.9600    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.7921    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -0.3841   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    1.4166   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -0.1299    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    1.6054    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730    1.3617    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    2.8925   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    2.1675   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    3.0795   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    0.2666   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -0.9234   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766   -0.0135   -1.7534 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 20 12  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  5 34  1  6  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 23 42  1  6  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  1  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C2N=C3C([H])=C([H])C([H])=C(C3=NC2=C([H])C([H])=C1[H])[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O5/c1-13(2)7-4-12-18(26)19(23(29)30-3)14-8-5-10-16-20(14)24-17-11-6-9-15(22(27)28)21(17)25-16/h5-6,8-11,13,18-19,26H,4,7,12H2,1-3H3,(H,27,28)/t18-,19+/m0/s1

> <INCHI_KEY>
ONEYDSBBYZVTOT-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O5

> <MOLECULAR_WEIGHT>
410.47

> <EXACT_MASS>
410.184171945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9694695328657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2R,3S)-3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl]phenazine-1-carboxylic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.323518664

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.527450694205953

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6749549468893155

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9037122106833618

> <JCHEM_POLAR_SURFACE_AREA>
109.61

> <JCHEM_REFRACTIVITY>
110.13309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2R,3S)-3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl]phenazine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.2285   -3.4364    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -2.3599    0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -1.5889    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.8714    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -0.4742   -0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7704    0.6642   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    1.9469    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.9967    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    2.7465    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.4575    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    1.1777   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.0701   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -0.3292   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    0.7704   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6312    1.9049    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481    0.5481   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -1.6035   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632   -2.6480   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -2.3526   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -1.1108   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -0.8287   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.4113   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.1280   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9768   -1.3518   -1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.1219    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    0.4905   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    0.7323    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    1.1083    0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1029    2.3829   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    0.0197   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -4.2699    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -3.1337    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.7288    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.9587   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.1699   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    3.9840    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    3.5239    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0110    0.6532   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7202   -1.7465   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -3.6229   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -3.1739   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.6529   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.1827   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.9600    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.7921    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -0.3841   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    1.4166   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -0.1299    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    1.6054    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730    1.3617    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    2.8925   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    2.1675   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    3.0795   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    0.2666   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -0.9234   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766   -0.0135   -1.7534 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 22  6  1  0
 22 10  1  0
 20 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  6
  7 35  1  0
  8 36  1  0
  9 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 23 42  1  6
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  1
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  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       1.228  -3.436   1.560  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.065  -2.360   0.667  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.042  -1.589   0.495  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.035  -1.871   1.211  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.137  -0.474  -0.459  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   0.664  -0.229  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.342   1.947   0.001  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.242   2.997   0.250  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.594   2.747   0.263  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.025   1.458   0.028  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.360   1.178  -0.003  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.781  -0.070  -0.265  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.152  -0.329  -0.306  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.087   0.770  -0.048  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.631   1.905   0.224  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.448   0.548  -0.107  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.630  -1.603  -0.586  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.763  -2.648  -0.831  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.419  -2.353  -0.783  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.911  -1.111  -0.511  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.606  -0.829  -0.477  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.157   0.411  -0.217  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.536  -0.128  -0.879  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.977  -1.352  -1.547  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.547   0.122   0.183  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.889   0.491  -0.521  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.868   0.732   0.588  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.240   1.108   0.076  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.103   2.383  -0.741  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.912   0.020  -0.696  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.597  -4.270   1.251  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.109  -3.134   2.616  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.311  -3.729   1.473  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.285  -0.959  -1.444  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.708   2.170  -0.028  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.822   3.984   0.424  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.312   3.524   0.450  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.011   0.653  -0.953  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.720  -1.746  -0.603  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.166  -3.623  -1.044  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.716  -3.174  -0.977  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.513   0.653  -1.637  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.047  -1.183  -2.501  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.306   0.960   0.814  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.850  -0.792   0.750  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.129  -0.384  -1.145  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.708   1.417  -1.092  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.878  -0.130   1.273  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.502   1.605   1.175  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.873   1.362   0.950  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.055   2.893  -0.916  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.520   2.167  -1.664  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.484   3.079  -0.123  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.014   0.267  -0.723  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.813  -0.923  -0.154  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.577  -0.014  -1.753  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23   34                                             
CONECT    6    5    7   22                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   38                                                       
CONECT   17   13   18   39                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   12                                                  
CONECT   21   20   22                                                       
CONECT   22   21    6   10                                                  
CONECT   23    5   24   25   42                                             
CONECT   24   23   43                                                       
CONECT   25   23   26   44   45                                             
CONECT   26   25   27   46   47                                             
CONECT   27   26   28   48   49                                             
CONECT   28   27   29   30   50                                             
CONECT   29   28   51   52   53                                             
CONECT   30   28   54   55   56                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
    1.2285   -3.4364    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -2.3599    0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -1.5889    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.8714    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -0.4742   -0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7704    0.6642   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    1.9469    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.9967    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    2.7465    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.4575    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    1.1777   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -0.0701   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -0.3292   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    0.7704   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6312    1.9049    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481    0.5481   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -1.6035   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632   -2.6480   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -2.3526   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -1.1108   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -0.8287   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.4113   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.1280   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9768   -1.3518   -1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.1219    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    0.4905   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    0.7323    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    1.1083    0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1029    2.3829   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    0.0197   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -4.2699    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -3.1337    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.7288    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.9587   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.1699   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    3.9840    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    3.5239    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0110    0.6532   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7202   -1.7465   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -3.6229   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -3.1739   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.6529   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.1827   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.9600    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.7921    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -0.3841   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    1.4166   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -0.1299    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    1.6054    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730    1.3617    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    2.8925   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    2.1675   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    3.0795   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    0.2666   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -0.9234   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766   -0.0135   -1.7534 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 22  6  1  0
 22 10  1  0
 20 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  6
  7 35  1  0
  8 36  1  0
  9 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 23 42  1  6
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  1
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-(3-Hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylate	Generator

Chemical Formula

C₂₃H₂₆N₂O₅

Average Mass

410.4700 Da

Monoisotopic Mass

410.18417 Da

IUPAC Name

6-[(2R,3S)-3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl]phenazine-1-carboxylic acid

Traditional Name

6-[(2R,3S)-3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl]phenazine-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(C(O)CCCC(C)C)C1=CC=CC2=NC3=C(C=CC=C3N=C12)C(O)=O

InChI Identifier

InChI=1S/C23H26N2O5/c1-13(2)7-4-12-18(26)19(23(29)30-3)14-8-5-10-16-20(14)24-17-11-6-9-15(22(27)28)21(17)25-16/h5-6,8-11,13,18-19,26H,4,7,12H2,1-3H3,(H,27,28)

InChI Key

ONEYDSBBYZVTOT-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 sp.	NPAtlas	18396903

Chemical Taxonomy

Classification

Not classified

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	3.59	ALOGPS
logP	4.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	110.13 m³·mol⁻¹	ChemAxon
Polarizability	44.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007277

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040394

Chemspider ID

24707957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24879151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mitova MI, Lang G, Wiese J, Imhoff JF: Subinhibitory concentrations of antibiotics induce phenazine production in a marine Streptomyces sp. J Nat Prod. 2008 May;71(5):824-7. doi: 10.1021/np800032a. Epub 2008 Apr 9. [PubMed:18396903 ]

Showing NP-Card for Streptophenazine C (NP0007681)

MOL for NP0007681 (Streptophenazine C)

3D MOL for NP0007681 (Streptophenazine C)

3D SDF for NP0007681 (Streptophenazine C)

3D-SDF for NP0007681 (Streptophenazine C)

PDB for NP0007681 (Streptophenazine C)

3D PDB for NP0007681 (Streptophenazine C)

SMILES for NP0007681 (Streptophenazine C)

INCHI for NP0007681 (Streptophenazine C)

Structure for NP0007681 (Streptophenazine C)

3D Structure for NP0007681 (Streptophenazine C)