NP-MRD: Showing NP-Card for Sch 538415 (NP0032187)

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Record Information

Version

1.0

Created at

2021-06-19 23:03:33 UTC

Updated at

2021-06-30 00:01:13 UTC

NP-MRD ID

NP0032187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 538415

Provided By

JEOL Database JEOL Logo

Description

Sch 538415 is found in Streptomyces sp. It was first documented in 2006 (Pettit, G. R., et al.). Based on a literature review very few articles have been published on 1,4,6,9-tetramethyl-1H,2H,5H,8H,9H,10H-pyrido[3,2-g]quinoline-2,5,8,10-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101033D          

 36 38  0  0  0  0            999 V2000
    4.5531   -0.0943    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.1586   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4999   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.5990   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -0.9120   -4.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.3336   -3.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.4402   -4.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.0309   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.1228   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.5470    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1735    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.1620   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.0816    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.0173    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.3883    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -0.4865   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.7669   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -0.2583   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.3648   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.0702   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.3645   -2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.8417   -3.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.7145    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.4638    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    0.9369    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.7240   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.5626   -5.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.9074   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.0606   -4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0097    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -0.6617    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3575    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.5833    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.6357   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.0108   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.8034   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 21  1  0  0  0  0
 21 20  1  0  0  0  0
 12 10  1  0  0  0  0
  8  9  2  0  0  0  0
 12 13  1  0  0  0  0
 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  2  0  0  0  0
  8  6  1  0  0  0  0
  4  5  2  0  0  0  0
  9  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  2  0  0  0  0
 10 11  2  0  0  0  0
  3  4  1  0  0  0  0
 21 22  2  0  0  0  0
  4  6  1  0  0  0  0
 16 17  2  0  0  0  0
 12 20  2  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
  3 26  1  0  0  0  0
 15 33  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.5531   -0.0943    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.1586   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4999   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.5990   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -0.9120   -4.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.3336   -3.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.4402   -4.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.0309   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.1228   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.5470    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1735    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.1620   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.0816    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.0173    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.3883    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -0.4865   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.7669   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -0.2583   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.3648   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.0702   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.3645   -2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.8417   -3.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.7145    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.4638    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    0.9369    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.7240   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.5626   -5.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.9074   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.0606   -4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0097    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -0.6617    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3575    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.5833    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.6357   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.0108   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.8034   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 21  1  0
 21 20  1  0
 12 10  1  0
  8  9  2  0
 12 13  1  0
 20 18  1  0
 18 16  1  0
 16 15  1  0
 15 13  2  0
  8  6  1  0
  4  5  2  0
  9  2  1  0
  6  7  1  0
  2  3  2  0
 10 11  2  0
  3  4  1  0
 21 22  2  0
  4  6  1  0
 16 17  2  0
 12 20  2  0
 18 19  1  0
  2  1  1  0
  9 10  1  0
 13 14  1  0
  3 26  1  0
 15 33  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 19 34  1  0
 19 35  1  0
 19 36  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END


  Mrv1652306202101033D          

 36 38  0  0  0  0            999 V2000
    4.5531   -0.0943    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.1586   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4999   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.5990   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -0.9120   -4.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.3336   -3.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.4402   -4.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.0309   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.1228   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.5470    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1735    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.1620   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.0816    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.0173    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.3883    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -0.4865   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.7669   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -0.2583   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.3648   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.0702   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.3645   -2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.8417   -3.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.7145    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.4638    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    0.9369    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.7240   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.5626   -5.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.9074   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.0606   -4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0097    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -0.6617    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3575    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.5833    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.6357   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.0108   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.8034   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 21  1  0  0  0  0
 21 20  1  0  0  0  0
 12 10  1  0  0  0  0
  8  9  2  0  0  0  0
 12 13  1  0  0  0  0
 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  2  0  0  0  0
  8  6  1  0  0  0  0
  4  5  2  0  0  0  0
  9  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  2  0  0  0  0
 10 11  2  0  0  0  0
  3  4  1  0  0  0  0
 21 22  2  0  0  0  0
  4  6  1  0  0  0  0
 16 17  2  0  0  0  0
 12 20  2  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
  3 26  1  0  0  0  0
 15 33  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C2=C(N(C1=O)C([H])([H])[H])C(=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/C16H14N2O4/c1-7-5-9(19)17(3)13-11(7)15(21)12-8(2)6-10(20)18(4)14(12)16(13)22/h5-6H,1-4H3

> <INCHI_KEY>
FUHFHTKNERQJIU-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O4

> <MOLECULAR_WEIGHT>
298.298

> <EXACT_MASS>
298.095356939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.061785142747773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.19910169066666614

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8950630845640997

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
82.8718

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.5531   -0.0943    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.1586   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4999   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.5990   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -0.9120   -4.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.3336   -3.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.4402   -4.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.0309   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.1228   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.5470    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1735    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.1620   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.0816    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.0173    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.3883    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -0.4865   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.7669   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -0.2583   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.3648   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.0702   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.3645   -2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.8417   -3.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.7145    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.4638    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    0.9369    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.7240   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.5626   -5.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.9074   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.0606   -4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0097    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -0.6617    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3575    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.5833    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.6357   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.0108   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.8034   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 21  1  0
 21 20  1  0
 12 10  1  0
  8  9  2  0
 12 13  1  0
 20 18  1  0
 18 16  1  0
 16 15  1  0
 15 13  2  0
  8  6  1  0
  4  5  2  0
  9  2  1  0
  6  7  1  0
  2  3  2  0
 10 11  2  0
  3  4  1  0
 21 22  2  0
  4  6  1  0
 16 17  2  0
 12 20  2  0
 18 19  1  0
  2  1  1  0
  9 10  1  0
 13 14  1  0
  3 26  1  0
 15 33  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 19 34  1  0
 19 35  1  0
 19 36  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 14 30  1  0
 14 31  1  0
 14 32  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       4.553  -0.094   0.573  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.967  -0.159  -0.810  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.740  -0.500  -1.853  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.190  -0.599  -3.226  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.948  -0.912  -4.139  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.830  -0.334  -3.364  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.267  -0.440  -4.705  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.031   0.031  -2.271  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.550   0.123  -1.032  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.646   0.547   0.079  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.064   1.174   1.045  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.209   0.162  -0.046  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.631  -0.082   1.126  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.049  -0.017   2.511  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.926  -0.388   0.954  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.527  -0.487  -0.397  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.718  -0.767  -0.489  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.668  -0.258  -1.470  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.237  -0.365  -2.809  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.318   0.070  -1.281  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.579   0.365  -2.448  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.147   0.842  -3.492  0.00  0.00           O+0
HETATM   23  H   UNK     0       3.980  -0.715   1.270  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.585  -0.464   0.594  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.576   0.937   0.939  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.796  -0.724  -1.759  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.042   0.563  -5.081  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.967  -0.907  -5.403  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.365  -1.061  -4.682  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.227   1.010   2.771  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.833  -0.662   2.596  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.765  -0.358   3.268  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.602  -0.583   1.778  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.320   0.636  -3.244  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.609  -1.011  -3.430  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.239  -0.803  -2.790  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    9    3    1                                                  
CONECT    3    2    4   26                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6    8    7    4                                                  
CONECT    7    6   27   28   29                                             
CONECT    8   21    9    6                                                  
CONECT    9    8    2   10                                                  
CONECT   10   12   11    9                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   30   31   32                                             
CONECT   15   16   13   33                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   20   16   19                                                  
CONECT   19   18   34   35   36                                             
CONECT   20   21   18   12                                                  
CONECT   21    8   20   22                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30   14                                                            
CONECT   31   14                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   19                                                            
CONECT   35   19                                                            
CONECT   36   19                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

RDKit          3D

36 38  0  0  0  0  0  0  0  0999 V2000
    4.5531   -0.0943    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.1586   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.4999   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.5990   -3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -0.9120   -4.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.3336   -3.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.4402   -4.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.0309   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.1228   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.5470    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1735    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.1620   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.0816    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.0173    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.3883    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -0.4865   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.7669   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -0.2583   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.3648   -2.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.0702   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.3645   -2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.8417   -3.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.7145    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.4638    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    0.9369    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.7240   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.5626   -5.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.9074   -5.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.0606   -4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0097    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -0.6617    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3575    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.5833    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.6357   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.0108   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.8034   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 21  1  0
 21 20  1  0
 12 10  1  0
  8  9  2  0
 12 13  1  0
 20 18  1  0
 18 16  1  0
 16 15  1  0
 15 13  2  0
  8  6  1  0
  4  5  2  0
  9  2  1  0
  6  7  1  0
  2  3  2  0
 10 11  2  0
  3  4  1  0
 21 22  2  0
  4  6  1  0
 16 17  2  0
 12 20  2  0
 18 19  1  0
  2  1  1  0
  9 10  1  0
 13 14  1  0
  3 26  1  0
 15 33  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 19 34  1  0
 19 35  1  0
 19 36  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄N₂O₄

Average Mass

298.2980 Da

Monoisotopic Mass

298.09536 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C1=C(C2=C(N(C1=O)C([H])([H])[H])C(=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/C16H14N2O4/c1-7-5-9(19)17(3)13-11(7)15(21)12-8(2)6-10(20)18(4)14(12)16(13)22/h5-6H,1-4H3

InChI Key

FUHFHTKNERQJIU-UHFFFAOYSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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.	JEOL database	Pettit, G. R., et al, J. Nat. Prod. 69, 804 (2006)

Chemical Taxonomy

Description

This compound 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
Methylpyridine
Pyridinone
Pyridine
Heteroaromatic compound
Vinylogous amide
Ketone
Lactam
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
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	1.32	ALOGPS
logP	0.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82.87 m³·mol⁻¹	ChemAxon
Polarizability	30.06 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8645369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10469958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pettit, G. R., et al. (2006). Pettit, G. R., et al, J. Nat. Prod. 69, 804 (2006) . J. Nat. Prod..

Showing NP-Card for Sch 538415 (NP0032187)

MOL for NP0032187 (Sch 538415)

3D MOL for NP0032187 (Sch 538415)

3D SDF for NP0032187 (Sch 538415)

3D-SDF for NP0032187 (Sch 538415)

PDB for NP0032187 (Sch 538415)

3D PDB for NP0032187 (Sch 538415)

SMILES for NP0032187 (Sch 538415)

INCHI for NP0032187 (Sch 538415)

Structure for NP0032187 (Sch 538415)

3D Structure for NP0032187 (Sch 538415)