NP-MRD: Showing NP-Card for 8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one (NP0158759)

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Record Information

Version

2.0

Created at

2022-09-02 16:23:57 UTC

Updated at

2022-09-02 16:23:58 UTC

NP-MRD ID

NP0158759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one

Description

8-Benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]Nona-2,6-dien-4-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]Nona-2,6-dien-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218232D          

 29 32  0  0  0  0            999 V2000
   -3.1745   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -0.2300    0.0000 O   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
  5  6  2  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -7.6381    1.1050    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2681    1.6562    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    0.5726    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996   -0.7451    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.3602    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.3970    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.6663    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -1.7619   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -2.8831   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -1.6917   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -2.6575   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.2740   -0.1939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8279    0.1473    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.5068   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    0.6558   -2.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    1.0226   -1.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    0.7180   -0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7812    1.9463    0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.0518   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -1.1798   -1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128    0.2566   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168   -0.6319   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -0.3962   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064    0.7419    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562    1.6262    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    1.3866    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.1033    0.6516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2573    0.6276    1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    0.7250    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022    0.9685    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4404    1.8190    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7459    0.1288    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    2.0189   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0483    2.5113    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417   -1.2149    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -2.4068    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -2.5061   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -3.3465   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -3.6732   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    0.9871   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    2.5022    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722   -1.5513   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -1.1037   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787    0.9359    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408    2.5468    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    2.1374    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -1.0594    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    1.4112    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 29  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 27  1  0
 27 28  1  0
 27 17  1  0
 17 18  1  1
 17 16  1  0
 16 14  2  0
 14 15  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 29  3  1  0
 13  7  1  0
 26 21  1  0
 14 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  5 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 27 47  1  1
 28 48  1  0
 18 41  1  0
 15 40  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END


  Mrv1652309022218232D          

 29 32  0  0  0  0            999 V2000
   -3.1745   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -0.2300    0.0000 O   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
  5  6  2  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CC=C(O1)C1=C(C)C(=O)C2(O1)C(O)C(O)(N=C2O)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO7/c1-3-13-9-10-14(28-13)15-11(2)16(23)20(29-15)18(25)21(27,22-19(20)26)17(24)12-7-5-4-6-8-12/h4-10,18,25,27H,3H2,1-2H3,(H,22,26)

> <INCHI_KEY>
MNZOUJCDZSUFOG-UHFFFAOYSA-N

> <FORMULA>
C21H19NO7

> <MOLECULAR_WEIGHT>
397.383

> <EXACT_MASS>
397.116151956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19481018334185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.6156396243333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.101009055262763

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2185756811448734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8956284263118777

> <JCHEM_POLAR_SURFACE_AREA>
129.56

> <JCHEM_REFRACTIVITY>
101.48540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.926  -3.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.156  -1.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.616  -1.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.711  -2.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.246  -2.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.246  -0.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.941   3.481   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.275   2.016   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.799   3.481   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.740   1.540   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.740  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.271   0.161   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.060  -1.506   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.915  -2.537   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.524  -1.982   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.669  -0.952   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.134  -1.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.454  -2.934   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.309  -3.964   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.845  -3.489   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.275  -0.476   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.799  -1.941   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.711  -0.429   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   27                                             
CONECT   13   12    7                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   17   12   28                                                  
CONECT   28   27                                                            
CONECT   29    6    3                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₉NO₇

Average Mass

397.3830 Da

Monoisotopic Mass

397.11615 Da

IUPAC Name

8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one

Traditional Name

8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one

CAS Registry Number

Not Available

SMILES

CCC1=CC=C(O1)C1=C(C)C(=O)C2(O1)C(O)C(O)(N=C2O)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H19NO7/c1-3-13-9-10-14(28-13)15-11(2)16(23)20(29-15)18(25)21(27,22-19(20)26)17(24)12-7-5-4-6-8-12/h4-10,18,25,27H,3H2,1-2H3,(H,22,26)

InChI Key

MNZOUJCDZSUFOG-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Benzoyl
Aryl alkyl ketone
Monocyclic benzene moiety
3-furanone
Benzenoid
Pyrrolidone
2-pyrrolidone
Alpha-hydroxy ketone
Pyrrolidine
Heteroaromatic compound
Dihydrofuran
Furan
Vinylogous ester
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Lactam
Alkanolamine
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen 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	2.05	ALOGPS
logP	2.62	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.49 m³·mol⁻¹	ChemAxon
Polarizability	40.19 Å³	ChemAxon
Number of Rings	4	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

162939022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one (NP0158759)

MOL for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

3D MOL for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

3D SDF for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

3D-SDF for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

PDB for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

3D PDB for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

SMILES for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

INCHI for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

Structure for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)

3D Structure for NP0158759 (8-benzoyl-2-(5-ethylfuran-2-yl)-6,8,9-trihydroxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one)