NP-MRD: Showing NP-Card for benthophoenin (NP0036429)

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Record Information

Version

2.0

Created at

2021-06-20 19:36:17 UTC

Updated at

2021-06-30 00:08:04 UTC

NP-MRD ID

NP0036429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

benthophoenin

Provided By

JEOL Database JEOL Logo

Description

Benthophoenin belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. Benthophoenin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. benthophoenin is found in Streptomyces prunicolor. benthophoenin was first documented in 2012 (Zendah, I., et al.). Based on a literature review very few articles have been published on benthophoenin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121363D          

 77 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
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    1.5216   -0.2276   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
 37 38  2  0
 13 12  1  0
 38 39  1  0
 25 12  2  0
 39 40  2  0
 40 41  1  0
 41 36  2  0
 24 23  2  0
 34 35  2  0
 24 25  1  0
 14 15  1  0
 27 28  2  0
 15 17  1  0
 43 42  2  0
 15 16  2  0
 42 33  1  0
 10  9  1  0
 33 32  2  0
  9  7  2  0
 32 28  1  0
  7  6  1  0
 23 14  1  0
  6  5  1  0
 11 10  1  0
  5  4  1  0
 25 26  1  0
  4  2  2  3
 28 29  1  0
  2  1  1  0
 12 11  1  0
  7  8  1  0
 29 30  2  0
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 11 43  1  0
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 33 34  1  0
 17 18  2  0
 27 26  1  0
 18 19  1  0
 34 36  1  0
 19 20  2  0
 27 43  1  0
 20 21  1  0
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 21 22  2  0
 22 17  1  0
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 13 61  1  0
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 37 72  1  0
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  3 49  1  0
 31 70  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
M  END


  Mrv1652306202121363D          

 77 81  0  0  0  0            999 V2000
   -1.8831    1.2580    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.2649   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    0.8880   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.0661   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.8758    0.9721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2431   -2.7172    0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0099   -2.0095   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -2.8890   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -0.7314    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.1118   -0.2684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9771    1.4752   -0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.4552    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1843    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    3.1982    2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    2.8351    4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    1.9668    4.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    3.4932    5.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    3.8732    5.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    4.4785    6.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.6934    7.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    4.2962    7.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    3.6907    6.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    4.5138    2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    4.8057    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    3.7924    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    4.0929   -1.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    3.1256   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    3.4705   -3.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    4.8815   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    5.8293   -2.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    5.0453   -4.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.4836   -4.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.1570   -4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.1506   -5.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    0.4862   -6.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.2416   -4.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.5451   -3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -2.8667   -3.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -3.8833   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -3.5821   -5.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -2.2627   -5.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    0.8101   -2.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.7762   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.9756    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.8019    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    1.8124    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    1.6052   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.4146   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.1447   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.6688   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.5698    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -1.2721    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -3.3296   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -3.4224    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -3.8345   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -2.4435   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -3.1129   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.1887    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.1067    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -0.3054   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.1812    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    3.6893    4.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    4.7745    6.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    5.1612    8.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    4.4518    8.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    3.3723    6.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    5.3188    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    5.8272    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    5.0566   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    6.0055   -4.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.7364   -5.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.7675   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.1051   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -4.9106   -4.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -4.3718   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -2.0304   -6.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.2276   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0  0  0  0
 37 38  2  0  0  0  0
 13 12  1  0  0  0  0
 38 39  1  0  0  0  0
 25 12  2  0  0  0  0
 39 40  2  0  0  0  0
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 41 36  2  0  0  0  0
 24 23  2  0  0  0  0
 34 35  2  0  0  0  0
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 14 15  1  0  0  0  0
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 43 42  2  0  0  0  0
 15 16  2  0  0  0  0
 42 33  1  0  0  0  0
 10  9  1  0  0  0  0
 33 32  2  0  0  0  0
  9  7  2  0  0  0  0
 32 28  1  0  0  0  0
  7  6  1  0  0  0  0
 23 14  1  0  0  0  0
  6  5  1  0  0  0  0
 11 10  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  2  2  3  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  2  0  0  0  0
  2  3  1  0  0  0  0
 11 43  1  0  0  0  0
 29 31  1  0  0  0  0
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 42 77  1  0  0  0  0
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 10 60  1  0  0  0  0
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 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
  9 58  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  5 51  1  0  0  0  0
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  4 50  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
 31 70  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C2N([H])C3=C(C([H])=C(C([H])=C3[H])C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])N(C2=C([H])C(=C1[H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H34N2O4/c1-24(2)11-10-12-25(3)19-20-39-32-22-28(35(40)26-13-6-4-7-14-26)17-18-31(32)38-34-30(37(42)43)21-29(23-33(34)39)36(41)27-15-8-5-9-16-27/h4-9,11,13-19,21-23,38H,10,12,20H2,1-3H3,(H,42,43)/b25-19+

> <INCHI_KEY>
ZXEFSITWOFAFSF-NCELDCMTSA-N

> <FORMULA>
C37H34N2O4

> <MOLECULAR_WEIGHT>
570.689

> <EXACT_MASS>
570.251857583

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
63.98531072563928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dibenzoyl-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,10-dihydrophenazine-1-carboxylic acid

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
10.000776963666667

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.695490490099303

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2869015549012035

> <JCHEM_PKA_STRONGEST_BASIC>
-4.667027853161621

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
173.19710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dibenzoyl-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-10H-phenazine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.8831    1.2580    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.2649   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    0.8880   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.0661   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.8758    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -2.7172    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -2.0095   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -2.8890   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -0.7314    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.1118   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    1.4752   -0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.4552    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1843    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    3.1982    2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    2.8351    4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    1.9668    4.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    3.4932    5.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    3.8732    5.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    4.4785    6.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.6934    7.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    4.2962    7.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    3.6907    6.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    4.5138    2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    4.8057    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    3.7924    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    4.0929   -1.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    3.1256   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    3.4705   -3.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    4.8815   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    5.8293   -2.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    5.0453   -4.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.4836   -4.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.1570   -4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.1506   -5.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    0.4862   -6.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.2416   -4.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.5451   -3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -2.8667   -3.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -3.8833   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -3.5821   -5.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2618    0.8101   -2.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.7762   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3929    0.8019    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    1.8124    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    1.6052   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.4146   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.1447   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.6688   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.5698    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -1.2721    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0732   -3.4224    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -3.8345   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -2.4435   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -3.1129   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.1887    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.1067    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -0.3054   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.1812    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    3.6893    4.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    4.7745    6.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    5.1612    8.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    4.4518    8.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    3.3723    6.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    5.3188    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    5.8272    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    5.0566   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    6.0055   -4.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.7364   -5.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.7675   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.1051   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -4.9106   -4.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -4.3718   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -2.0304   -6.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.2276   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
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  4  2  2  3
 28 29  1  0
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  7  8  1  0
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 22 66  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.883   1.258   0.912  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.325   0.265  -0.128  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.054   0.888  -1.290  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.116  -1.066  -0.084  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.406  -1.876   0.972  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.243  -2.717   0.406  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.010  -2.010  -0.100  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.891  -2.889  -0.950  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.310  -0.731   0.209  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.465   0.112  -0.268  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.977   1.475  -0.546  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.042   2.455   0.489  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.420   2.184   1.814  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.454   3.198   2.785  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.869   2.835   4.164  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.724   1.967   4.322  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.274   3.493   5.354  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.926   3.873   5.388  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.402   4.479   6.532  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.216   4.693   7.644  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.553   4.296   7.622  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.081   3.691   6.481  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.139   4.514   2.442  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.743   4.806   1.140  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.683   3.792   0.174  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.240   4.093  -1.120  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.087   3.126  -2.136  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.579   3.470  -3.408  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.211   4.882  -3.704  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.332   5.829  -2.946  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.305   5.045  -4.935  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.422   2.484  -4.387  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.745   1.157  -4.099  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.590   0.151  -5.179  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.835   0.486  -6.335  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.153  -1.242  -4.905  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.756  -1.545  -3.885  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.163  -2.867  -3.687  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.668  -3.883  -4.504  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.226  -3.582  -5.530  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.631  -2.263  -5.736  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.262   0.810  -2.844  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.450   1.776  -1.840  0.00  0.00           C+0
HETATM   44  H   UNK     0      -1.183   1.976   0.473  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.393   0.802   1.774  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.748   1.812   1.292  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.405   1.605  -1.803  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.948   1.415  -0.940  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.375   0.145  -2.027  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.512  -1.669  -0.900  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.146  -2.570   1.392  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.061  -1.272   1.815  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.643  -3.330  -0.414  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.073  -3.422   1.186  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.087  -3.834  -0.433  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.863  -2.443  -1.171  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.399  -3.113  -1.901  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.645  -0.189   0.873  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.257   0.107   0.488  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.961  -0.305  -1.150  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.680   1.181   2.138  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.269   3.689   4.542  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.644   4.774   6.560  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.805   5.161   8.536  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.183   4.452   8.494  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.121   3.372   6.470  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.202   5.319   3.169  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.482   5.827   0.876  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.014   5.057  -1.356  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.490   6.005  -4.999  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.048   2.736  -5.377  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.168  -0.768  -3.248  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.871  -3.105  -2.898  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.989  -4.911  -4.348  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.602  -4.372  -6.176  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.317  -2.030  -6.548  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.522  -0.228  -2.668  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   47   48   49                                             
CONECT    4    5    2   50                                                  
CONECT    5    6    4   51   52                                             
CONECT    6    7    5   53   54                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   55   56   57                                             
CONECT    9   10    7   58                                                  
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   43                                                  
CONECT   12   13   25   11                                                  
CONECT   13   14   12   61                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   62                                                  
CONECT   19   18   20   63                                                  
CONECT   20   19   21   64                                                  
CONECT   21   20   22   65                                                  
CONECT   22   21   17   66                                                  
CONECT   23   24   14   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   12   24   26                                                  
CONECT   26   25   27   69                                                  
CONECT   27   28   26   43                                                  
CONECT   28   27   32   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   70                                                       
CONECT   32   33   28   71                                                  
CONECT   33   42   32   34                                                  
CONECT   34   35   33   36                                                  
CONECT   35   34                                                            
CONECT   36   41   34   37                                                  
CONECT   37   38   36   72                                                  
CONECT   38   37   39   73                                                  
CONECT   39   38   40   74                                                  
CONECT   40   39   41   75                                                  
CONECT   41   40   36   76                                                  
CONECT   42   43   33   77                                                  
CONECT   43   42   11   27                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   13                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -1.8831    1.2580    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.2649   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    0.8880   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.0661   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.8758    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -2.7172    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -2.0095   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -2.8890   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -0.7314    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.1118   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    1.4752   -0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.4552    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1843    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    3.1982    2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    2.8351    4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    1.9668    4.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    3.4932    5.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    3.8732    5.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    4.4785    6.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.6934    7.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    4.2962    7.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    3.6907    6.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    4.5138    2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    4.8057    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    3.7924    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    4.0929   -1.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    3.1256   -2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    3.4705   -3.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    4.8815   -3.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    5.8293   -2.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    5.0453   -4.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.4836   -4.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.1570   -4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.1506   -5.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    0.4862   -6.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0732   -3.4224    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -3.8345   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -2.4435   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9606   -0.3054   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.1812    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    3.6893    4.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    4.7745    6.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    5.1612    8.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    4.4518    8.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    3.3723    6.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    5.3188    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    5.8272    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4904    6.0055   -4.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.7364   -5.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.7675   -3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.1051   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5216   -0.2276   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₄N₂O₄

Average Mass

570.6890 Da

Monoisotopic Mass

570.25186 Da

IUPAC Name

3,7-dibenzoyl-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,10-dihydrophenazine-1-carboxylic acid

Traditional Name

3,7-dibenzoyl-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-10H-phenazine-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C2N([H])C3=C(C([H])=C(C([H])=C3[H])C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])N(C2=C([H])C(=C1[H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H34N2O4/c1-24(2)11-10-12-25(3)19-20-39-32-22-28(35(40)26-13-6-4-7-14-26)17-18-31(32)38-34-30(37(42)43)21-29(23-33(34)39)36(41)27-15-8-5-9-16-27/h4-9,11,13-19,21-23,38H,10,12,20H2,1-3H3,(H,42,43)/b25-19+

InChI Key

ZXEFSITWOFAFSF-NCELDCMTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces prunicolor	JEOL database	Zendah, I., et al, J. Nat. Prod. 75, 2 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Benzophenone
Phenazine
Aryl-phenylketone
Alkyldiarylamine
Aromatic monoterpenoid
Monoterpenoid
Benzoyl
Aryl ketone
Tertiary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Amino acid or derivatives
Amino acid
Ketone
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Secondary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenazines (CHEBI:65482 )
aromatic ketone (CHEBI:65482 )
dioxo monocarboxylic acid (CHEBI:65482 )
diketone (CHEBI:65482 )

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	7.01	ALOGPS
logP	10	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.2 m³·mol⁻¹	ChemAxon
Polarizability	63.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24708839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65482

Good Scents ID

Not Available

References

General References

Zendah, I., et al. (2012). Zendah, I., et al, J. Nat. Prod. 75, 2 (2012). J. Nat. Prod..

Showing NP-Card for benthophoenin (NP0036429)

MOL for NP0036429 (benthophoenin)

3D MOL for NP0036429 (benthophoenin)

3D SDF for NP0036429 (benthophoenin)

3D-SDF for NP0036429 (benthophoenin)

PDB for NP0036429 (benthophoenin)

3D PDB for NP0036429 (benthophoenin)

SMILES for NP0036429 (benthophoenin)

INCHI for NP0036429 (benthophoenin)

Structure for NP0036429 (benthophoenin)

3D Structure for NP0036429 (benthophoenin)