NP-MRD: Showing NP-Card for 6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one (NP0308961)

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Record Information

Version

1.0

Created at

2022-09-11 03:10:09 UTC

Updated at

2022-09-11 03:10:09 UTC

NP-MRD ID

NP0308961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one

Description

6-[9-(3-Chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methyl-2H-pyran-2-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one is found in Auxarthron umbrinum. 6-[9-(3-Chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methyl-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513422D          

 25 26  0  0  0  0            999 V2000
    1.3222   15.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   14.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   14.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   14.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   15.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   14.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   14.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   13.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   13.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   13.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   12.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765    6.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    7.0102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.8105   -2.6252    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -2.0671    2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.9321    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.3040    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    0.8081   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    1.5237   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143    2.7367   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    1.1150   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.8825   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    1.5205   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.3991   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    0.0383   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    0.7111   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.5716   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -0.4163   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -1.4440    0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336   -2.1129    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873   -1.5142   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   -0.4409   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3869    0.7135   -1.8927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    1.2538   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841    0.6721    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8559    1.1272    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381   -0.4531    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -1.1171    1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.8438    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -3.3134    3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -3.1718    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.7239    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    2.8377   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    3.6340   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    2.6088   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.2535   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    2.7614   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    2.1488   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.2564   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.8399    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    1.6245   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    1.3365   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -1.7768    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -3.0002    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0514   -1.7635   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5412   -1.2786    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844   -2.1014    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0358   -0.4347    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 24  2  0
 24 25  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21  5  1  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 19  2  0
 19 20  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
  4  3  1  0
 16 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
  4 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 42  1  0
 17 41  1  0
 16 40  1  0
M  END


  Mrv1533004251513422D          

 25 26  0  0  0  0            999 V2000
    1.3222   15.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   14.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   14.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   14.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   15.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   14.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   14.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   13.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   13.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   13.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   12.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765    6.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    7.0102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)OC(=C1)C(C)=CC=CC=CC=CC1=C(Cl)C=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClNO3/c1-14(18-13-19(24-3)15(2)20(23)25-18)9-7-5-4-6-8-10-17-16(21)11-12-22-17/h4-13,22H,1-3H3

> <INCHI_KEY>
TUFFAFAPFQNIRB-UHFFFAOYSA-N

> <FORMULA>
C20H20ClNO3

> <MOLECULAR_WEIGHT>
357.83

> <EXACT_MASS>
357.1131712

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.92024607900086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
4.463978568666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.455416085204977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835071329986429

> <JCHEM_POLAR_SURFACE_AREA>
51.32

> <JCHEM_REFRACTIVITY>
107.77670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.468  28.915   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.468  27.375   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.802  26.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136  27.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  28.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.469  26.605   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.803  27.375   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.469  25.065   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.136  24.295   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.802  25.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.136  22.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.469  21.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.469  20.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.803  19.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.803  18.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.137  17.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.137  15.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.470  15.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.470  13.515   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      11.716  12.610   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.240  11.145   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.700  11.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.224  12.610   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       7.760  13.086   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       3.802  21.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23                                                            
CONECT   25   11                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀ClNO₃

Average Mass

357.8300 Da

Monoisotopic Mass

357.11317 Da

IUPAC Name

6-[9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methyl-2H-pyran-2-one

Traditional Name

6-[9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)OC(=C1)C(C)=CC=CC=CC=CC1=C(Cl)C=CN1

InChI Identifier

InChI=1S/C20H20ClNO3/c1-14(18-13-19(24-3)15(2)20(23)25-18)9-7-5-4-6-8-10-17-16(21)11-12-22-17/h4-13,22H,1-3H3

InChI Key

TUFFAFAPFQNIRB-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Auxarthron umbrinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Pyranone
Aryl chloride
Aryl halide
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous ester
Lactone
Oxacycle
Ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.43	ALOGPS
logP	4.46	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.46	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.78 m³·mol⁻¹	ChemAxon
Polarizability	39.92 Å³	ChemAxon
Number of Rings	2	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3073384

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one (NP0308961)

MOL for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

3D MOL for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

3D SDF for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

3D-SDF for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

PDB for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

3D PDB for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

SMILES for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

INCHI for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

Structure for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)

3D Structure for NP0308961 (6-[9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one)