NP-MRD: Showing NP-Card for Deoxynyboqionone (NP0010287)

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Record Information

Version

2.0

Created at

2021-01-05 19:51:29 UTC

Updated at

2021-07-15 17:05:40 UTC

NP-MRD ID

NP0010287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deoxynyboqionone

Provided By

NPAtlas

Description

Deoxynyboquinone belongs to the class of organic compounds known as quinoline quinones. These are quinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. Deoxynyboqionone is found in Pseudonocardia sp. Deoxynyboqionone was first documented in 2011 (PMID: 21892356). Based on a literature review very few articles have been published on Deoxynyboquinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107363D          

 33 35  0  0  0  0            999 V2000
   -3.4254    1.5227   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    0.1325   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.9513    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -2.2195    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -3.2097    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.4293    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.4158    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.1365   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.9522   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.1313   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.6944   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    1.7630   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.1714   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.4877   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.1838    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -0.0877    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.8564    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -2.2184    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6145    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.7243    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.9262    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    1.4221   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    1.9946   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    2.1725    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.7410   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -3.3979    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    3.5055    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    3.8401   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    3.3264   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3205   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.6787    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -2.8443   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.1693    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  8  2  1  0  0  0  0
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  1 22  1  0  0  0  0
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  6 26  1  0  0  0  0
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 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.4254    1.5227   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    0.1325   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.9513    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -2.2195    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -3.2097    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.4293    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.4158    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.1365   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.9522   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.1313   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.6944   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    1.7630   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.1714   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.4877   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.1838    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -0.0877    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.8564    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -2.2184    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6145    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.7243    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.9262    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    1.4221   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    1.9946   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    2.1725    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.7410   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -3.3979    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    3.5055    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    3.8401   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    3.3264   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3205   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.6787    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -2.8443   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.1693    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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  8  2  1  0
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  1 22  1  0
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  6 26  1  0
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 14 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
M  END


  Mrv1652306242107363D          

 33 35  0  0  0  0            999 V2000
   -3.4254    1.5227   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    0.1325   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.9513    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -2.2195    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -3.2097    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.4293    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.4158    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.1365   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.9522   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.1313   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.6944   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    1.7630   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.1714   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.4877   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.1838    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -0.0877    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.8564    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -2.2184    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6145    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.7243    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.9262    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1729    2.1725    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.7410   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1206    3.8401   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    3.3264   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3205   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.6787    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -2.8443   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.1693    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 11  1  0  0  0  0
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  8  2  1  0  0  0  0
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 20  7  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
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  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
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 14 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])=C(C2=C1C(=O)C1=C(C2=O)C(=C([H])C(=O)N1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O4/c1-6-4-8(18)16-12-10(6)14(20)11-7(2)5-9(19)17(3)13(11)15(12)21/h4-5H,1-3H3,(H,16,18)

> <INCHI_KEY>
KJYPAIRTXRKKHG-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O4

> <MOLECULAR_WEIGHT>
284.271

> <EXACT_MASS>
284.079706874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.314797706883272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,6-trimethyl-1H,2H,5H,8H,9H,10H-pyrido[3,2-g]quinoline-2,5,8,10-tetrone

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
-0.024574375000000648

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.386386922112685

> <JCHEM_PKA_STRONGEST_BASIC>
-4.032312464908345

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
77.97509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,6-trimethyl-9H-pyrido[3,2-g]quinoline-2,5,8,10-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.4254    1.5227   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    0.1325   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.9513    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -2.2195    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -3.2097    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.4293    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.4158    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.1365   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.9522   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7216    1.7630   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.1714   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.4877   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.1838    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -0.0877    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.8564    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -2.2184    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6145    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.7243    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.9262    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    1.4221   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    1.9946   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    2.1725    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.7410   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -3.3979    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    3.5055    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    3.8401   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    3.3264   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3205   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.6787    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -2.8443   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.1693    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
  8  2  1  0
 19 11  2  0
 20  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  6 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  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      -3.425   1.523  -0.208  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.910   0.133  -0.072  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.772  -0.951   0.006  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.263  -2.220   0.131  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.038  -3.210   0.203  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.937  -2.429   0.179  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.040  -1.416   0.108  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.545  -0.137  -0.018  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.583   0.952  -0.095  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.035   2.131  -0.210  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.854   0.694  -0.040  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.722   1.763  -0.116  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.218   3.171  -0.254  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.074   1.488  -0.062  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.506   0.184   0.065  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.747  -0.088   0.117  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.656  -0.856   0.139  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.167  -2.218   0.273  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.615   0.089  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.392  -1.724   0.167  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.771  -2.926   0.284  0.00  0.00           O+0
HETATM   22  H   UNK     0      -4.551   1.422  -0.307  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.127   1.995  -1.168  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.173   2.172   0.653  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.833  -0.741  -0.036  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.537  -3.398   0.275  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.657   3.506   0.624  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.121   3.840  -0.309  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.696   3.326  -1.222  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.756   2.321  -0.121  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.885  -2.679   1.239  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.925  -2.844  -0.608  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.288  -2.169   0.295  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   26                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9    2                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   27   28   29                                             
CONECT   14   12   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   31   32   33                                             
CONECT   19   17   20   11                                                  
CONECT   20   19   21    7                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    6                                                            
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   18                                                            
CONECT   32   18                                                            
CONECT   33   18                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

RDKit          3D

33 35  0  0  0  0  0  0  0  0999 V2000
   -3.4254    1.5227   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    0.1325   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.9513    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -2.2195    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -3.2097    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.4293    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.4158    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.1365   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.9522   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.1313   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.6944   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    1.7630   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.1714   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.4877   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.1838    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -0.0877    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.8564    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -2.2184    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6145    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.7243    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.9262    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    1.4221   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    1.9946   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    2.1725    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.7410   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -3.3979    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    3.5055    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    3.8401   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    3.3264   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3205   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.6787    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -2.8443   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.1693    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
  8  2  1  0
 19 11  2  0
 20  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  6 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₁₂N₂O₄

Average Mass

284.2710 Da

Monoisotopic Mass

284.07971 Da

IUPAC Name

1,4,6-trimethyl-1H,2H,5H,8H,9H,10H-pyrido[3,2-g]quinoline-2,5,8,10-tetrone

Traditional Name

1,4,6-trimethyl-9H-pyrido[3,2-g]quinoline-2,5,8,10-tetrone

CAS Registry Number

Not Available

SMILES

CN1C(=O)C=C(C)C2=C1C(=O)C1=C(C(C)=CC(=O)N1)C2=O

InChI Identifier

InChI=1S/C15H12N2O4/c1-6-4-8(18)16-12-10(6)14(20)11-7(2)5-9(19)17(3)13(11)15(12)21/h4-5H,1-3H3,(H,16,18)

InChI Key

KJYPAIRTXRKKHG-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
Pseudonocardia sp.	NPAtlas	21892356

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline quinones. These are quinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline quinones

Direct Parent

Quinoline quinones

Alternative Parents

Substituents

Quinoline quinone
Aryl ketone
Pyridinone
Methylpyridine
Pyridine
Vinylogous amide
Heteroaromatic compound
Lactam
Ketone
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	1.1	ALOGPS
logP	-0.025	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	77.98 m³·mol⁻¹	ChemAxon
Polarizability	28.31 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	No	ChemAxon

External Links

NPAtlas ID

NPA000677

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

261186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

295934

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li S, Tian X, Niu S, Zhang W, Chen Y, Zhang H, Yang X, Zhang W, Li W, Zhang S, Ju J, Zhang C: Pseudonocardians A-C, new diazaanthraquinone derivatives from a deap-sea actinomycete Pseudonocardia sp. SCSIO 01299. Mar Drugs. 2011;9(8):1428-39. doi: 10.3390/md9081428. Epub 2011 Aug 23. [PubMed:21892356 ]

Showing NP-Card for Deoxynyboqionone (NP0010287)

MOL for NP0010287 (Deoxynyboqionone)

3D MOL for NP0010287 (Deoxynyboqionone)

3D SDF for NP0010287 (Deoxynyboqionone)

3D-SDF for NP0010287 (Deoxynyboqionone)

PDB for NP0010287 (Deoxynyboqionone)

3D PDB for NP0010287 (Deoxynyboqionone)

SMILES for NP0010287 (Deoxynyboqionone)

INCHI for NP0010287 (Deoxynyboqionone)

Structure for NP0010287 (Deoxynyboqionone)

3D Structure for NP0010287 (Deoxynyboqionone)