NP-MRD: Showing NP-Card for 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one (NP0240422)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 00:14:24 UTC

Updated at

2022-09-07 00:14:24 UTC

NP-MRD ID

NP0240422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one

Description

1-Hydroxy-3-[(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-yl)carbonyl]-4-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]Heptane-2-yl)-2(1H)-pyridone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one is found in Stagonosporopsis cucurbitacearum. Based on a literature review very few articles have been published on 1-Hydroxy-3-[(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-yl)carbonyl]-4-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]Heptane-2-yl)-2(1H)-pyridone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202142D          

 32 36  0  0  0  0            999 V2000
   10.9420    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1295    3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618    3.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    4.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403    5.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    3.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    4.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    4.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    4.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    1.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    3.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    6.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    6.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    6.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5992    3.2723    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
   -5.4905    1.9648   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    1.2399   -0.8123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9249    0.1304   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.8591   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.2913    0.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6746   -0.2228    1.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1593   -1.6138    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -2.6870    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -2.5962    0.9806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5318   -3.4778   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -1.1524    0.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0688   -1.0057    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -1.9795   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.1008    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    0.1364    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.8163   -0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    1.1884    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    1.1922   -0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0047    2.3658    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    0.0514    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -0.5895   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    0.2596   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    0.3262   -1.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.0105   -2.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3432    0.1978   -2.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    1.2862   -1.6209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5653    2.1916    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.1856    1.7703 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    3.2232    2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.1539    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    1.2532    2.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    0.6386    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    2.8906   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    1.3090   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    2.2266   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    1.9775   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    0.5891   -2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.3802   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.8990   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -1.7953   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    0.7093    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.1580    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -1.7766    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -3.6439    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -3.0347    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -4.0542    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -4.2608   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -3.0361   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.7975    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.6394   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    2.2342    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -0.7470    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    0.3653    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -1.4964   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062   -0.9940    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    1.4379   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.1459   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    3.0188    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    3.1415    3.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    0.0734    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    1.4731    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 32  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 32  2  1  0
 30 14  1  0
 26 18  1  0
 11  5  1  0
 26 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  1
 32 60  1  0
 32 61  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 16 50  1  0
 27 58  1  0
 29 59  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  6
 26 57  1  6
M  END


  Mrv1652309072202142D          

 32 36  0  0  0  0            999 V2000
   10.9420    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1295    3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618    3.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    4.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403    5.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    3.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    4.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    4.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    4.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    1.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    3.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    6.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    6.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    6.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5992    3.2723    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(C1)C=CC(C)C2C(=O)C1=C(O)C(=CN(O)C1=O)C1(O)CCC(=O)C2OC12

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-19(27)15(10-25(31)23(18)29)24(30)8-7-16(26)21-22(24)32-21/h4-5,10-14,17,21-22,27,30-31H,3,6-9H2,1-2H3

> <INCHI_KEY>
DTNXMWNHACZCBK-UHFFFAOYSA-N

> <FORMULA>
C24H29NO7

> <MOLECULAR_WEIGHT>
443.496

> <EXACT_MASS>
443.194402278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.426061658233166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}-1,2-dihydropyridin-2-one

> <JCHEM_LOGP>
1.8905641926666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.735376693035576

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.14894134245114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.693185540219904

> <JCHEM_POLAR_SURFACE_AREA>
127.66999999999999

> <JCHEM_REFRACTIVITY>
115.87809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      20.425   7.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.908   7.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.382   8.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.865   9.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.875   7.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.402   6.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.412   5.196   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.895   5.463   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.369   6.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.852   7.178   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.359   8.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.832   9.537   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.822  10.717   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.315   9.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.325   8.625   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.901   7.145   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.809   8.892   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.819   7.713   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.829   8.892   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.153   6.943   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.153   5.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.819   4.633   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.819   3.093   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.485   5.403   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.152   6.173   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.485   6.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.282  10.340   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.272  11.519   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       9.745  12.966   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.789  11.252   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.779  12.432   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.919   6.108   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   24   18                                                  
CONECT   27   17   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   14   31                                                  
CONECT   31   30                                                            
CONECT   32    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉NO₇

Average Mass

443.4960 Da

Monoisotopic Mass

443.19440 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C1)C=CC(C)C2C(=O)C1=C(O)C(=CN(O)C1=O)C1(O)CCC(=O)C2OC12

InChI Identifier

InChI=1S/C24H29NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-19(27)15(10-25(31)23(18)29)24(30)8-7-16(26)21-22(24)32-21/h4-5,10-14,17,21-22,27,30-31H,3,6-9H2,1-2H3

InChI Key

DTNXMWNHACZCBK-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
Stagonosporopsis cucurbitacearum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Dihydropyridine
Hydroxypyridine
Oxepane
Pyridinone
Hydropyridine
Pyridine
Cyclic alcohol
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Tertiary alcohol
Lactam
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Organopnictogen 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

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

78144761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one (NP0240422)

MOL for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

3D MOL for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

3D SDF for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

3D-SDF for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

PDB for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

3D PDB for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

SMILES for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

INCHI for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

Structure for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)

3D Structure for NP0240422 (3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-{2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl}pyridin-2-one)