NP-MRD: Showing NP-Card for Aspergillitine (NP0004489)

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Record Information

Version

2.0

Created at

2020-12-09 01:58:01 UTC

Updated at

2021-07-15 16:49:19 UTC

NP-MRD ID

NP0004489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergillitine

Provided By

NPAtlas

Description

Aspergillitine is found in Aspergillus versicolor and Neopetrosia chaliniformis. Based on a literature review very few articles have been published on 2,3,8-trimethyl-4H-chromeno[8,7-c]pyridin-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118073D          

 31 33  0  0  0  0            999 V2000
   -5.3054    0.0615    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    0.0053    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.0021   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.0506   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.0566   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.1102   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.1586   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.2120   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -0.2167   -2.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.2577   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.3165   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -0.2487    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.2989    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.1966    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -0.1513    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -0.0973    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.0926    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -0.0413    1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -0.3134   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.5578    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861    1.1281    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    0.0396   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.0185   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.1141   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.6034    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.6053   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.1368   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -1.3399    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.4523    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1352    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.1319    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18  2  1  0  0  0  0
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  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.3054    0.0615    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    0.0053    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.0021   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.0506   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.0566   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.1102   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.1586   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.2120   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -0.2167   -2.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.2577   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.3165   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -0.2487    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.2989    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.1966    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -0.1513    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -0.0973    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.0926    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -0.0413    1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -0.3134   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.5578    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861    1.1281    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    0.0396   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.0185   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.1141   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.6034    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.6053   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.1368   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -1.3399    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.4523    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1352    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.1319    2.2112 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 18  2  1  0
 16  4  1  0
 15  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 17 31  1  0
M  END


  Mrv1652306242118073D          

 31 33  0  0  0  0            999 V2000
   -5.3054    0.0615    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    0.0053    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.0021   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.0506   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.0566   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.1102   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.1586   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.2120   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -0.2167   -2.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.2577   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.3165   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -0.2487    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.2989    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.1966    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -0.1513    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -0.0973    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.0926    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -0.0413    1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -0.3134   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.5578    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861    1.1281    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    0.0396   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.0185   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.1141   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.6034    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.6053   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.1368   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -1.3399    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.4523    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1352    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.1319    2.2112 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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
 16  4  1  0  0  0  0
 15  7  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
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 13 28  1  0  0  0  0
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 13 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC(=C([H])C2=C([H])C([H])=C3C(=O)C(=C(OC3=C12)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO2/c1-8-6-11-4-5-12-14(17)9(2)10(3)18-15(12)13(11)7-16-8/h4-7H,1-3H3

> <INCHI_KEY>
UCURHOJUSAYQKR-UHFFFAOYSA-N

> <FORMULA>
C15H13NO2

> <MOLECULAR_WEIGHT>
239.274

> <EXACT_MASS>
239.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.40798967017588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,8-trimethyl-4H-chromeno[8,7-c]pyridin-4-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.170278257333334

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.987391343987742

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
70.3491

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,8-trimethylchromeno[8,7-c]pyridin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.3054    0.0615    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    0.0053    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.0021   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2815   -0.2120   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9908   -0.2577   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3115   -0.2487    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9828   -0.1966    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0644   -0.0413    1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8784    0.0396   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.0185   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.1141   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.6034    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.6053   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.1368   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -1.3399    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.4523    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1352    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.1319    2.2112 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 16  4  1  0
 15  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 17 31  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      -5.305   0.062   0.552  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.821   0.005   0.369  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.262   0.002  -0.896  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.877  -0.051  -1.048  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.263  -0.057  -2.274  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.114  -0.110  -2.343  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.902  -0.159  -1.203  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.281  -0.212  -1.293  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.829  -0.217  -2.429  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.991  -0.258  -0.123  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.471  -0.317  -0.119  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.312  -0.249   1.073  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.095  -0.299   2.344  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.983  -0.197   1.113  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.257  -0.151   0.013  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.133  -0.097   0.091  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.727  -0.093   1.353  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.064  -0.041   1.471  0.00  0.00           N+0
HETATM   19  H   UNK     0      -5.809  -0.313  -0.358  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.550  -0.558   1.434  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.586   1.128   0.773  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.878   0.040  -1.764  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.894  -0.019  -3.147  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.579  -0.114  -3.317  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.873  -0.603   0.862  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.938   0.605  -0.497  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.773  -1.137  -0.828  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.481  -1.340   2.436  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.921   0.452   2.328  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.433  -0.135   3.219  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.062  -0.132   2.211  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   18                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   25   26   27                                             
CONECT   12   10   13   14                                                  
CONECT   13   12   28   29   30                                             
CONECT   14   12   15                                                       
CONECT   15   14   16    7                                                  
CONECT   16   15   17    4                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17    2                                                       
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    3                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25   11                                                            
CONECT   26   11                                                            
CONECT   27   11                                                            
CONECT   28   13                                                            
CONECT   29   13                                                            
CONECT   30   13                                                            
CONECT   31   17                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

RDKit          3D

31 33  0  0  0  0  0  0  0  0999 V2000
   -5.3054    0.0615    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    0.0053    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.0021   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.0506   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.0566   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.1102   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.1586   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.2120   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -0.2167   -2.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.2577   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.3165   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -0.2487    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.2989    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.1966    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -0.1513    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -0.0973    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.0926    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -0.0413    1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -0.3134   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.5578    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861    1.1281    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    0.0396   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.0185   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.1141   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.6034    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.6053   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.1368   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -1.3399    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.4523    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1352    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.1319    2.2112 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 16  4  1  0
 15  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 17 31  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₁₃NO₂

Average Mass

239.2740 Da

Monoisotopic Mass

239.09463 Da

IUPAC Name

2,3,8-trimethyl-4H-chromeno[8,7-c]pyridin-4-one

Traditional Name

2,3,8-trimethylchromeno[8,7-c]pyridin-4-one

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(=O)C2=C(O1)C1=CN=C(C)C=C1C=C2

InChI Identifier

InChI=1S/C15H13NO2/c1-8-6-11-4-5-12-14(17)9(2)10(3)18-15(12)13(11)7-16-8/h4-7H,1-3H3

InChI Key

UCURHOJUSAYQKR-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
Aspergillus versicolor	NPAtlas	12542346
Neopetrosia chaliniformis	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromenopyridines

Alternative Parents

Substituents

Chromenopyridine
Chromone
Isoquinoline
Methylpyridine
Pyranone
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
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	2.73	ALOGPS
logP	2.17	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	5.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.35 m³·mol⁻¹	ChemAxon
Polarizability	26.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019807

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044544

Chemspider ID

8167412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9991830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aspergillitine (NP0004489)

MOL for NP0004489 (Aspergillitine)

3D MOL for NP0004489 (Aspergillitine)

3D SDF for NP0004489 (Aspergillitine)

3D-SDF for NP0004489 (Aspergillitine)

PDB for NP0004489 (Aspergillitine)

3D PDB for NP0004489 (Aspergillitine)

SMILES for NP0004489 (Aspergillitine)

INCHI for NP0004489 (Aspergillitine)

Structure for NP0004489 (Aspergillitine)

3D Structure for NP0004489 (Aspergillitine)