NP-MRD: Showing NP-Card for Conflamide E (NP0018494)

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Record Information

Version

1.0

Created at

2021-01-06 03:06:34 UTC

Updated at

2021-07-15 17:28:22 UTC

NP-MRD ID

NP0018494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Conflamide E

Provided By

NPAtlas

Description

Conflamide E is found in Albatrellus confluens. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Conflamide E (PMID: 30047265) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104343D          

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> <DATABASE_ID>
NP0018494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)C(=NO[C@@]1(C(=O)OC([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O5/c1-6-9(4)11-12(17)16(19)14(21-15-11,10(5)7-2)13(18)20-8-3/h9-10,19H,6-8H2,1-5H3/t9-,10-,14+/m0/s1

> <INCHI_KEY>
WRXCRISIINLULD-PKFCDNJMSA-N

> <FORMULA>
C14H24N2O5

> <MOLECULAR_WEIGHT>
300.355

> <EXACT_MASS>
300.168521881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.168031005882362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (6R)-3,6-bis[(2S)-butan-2-yl]-5-hydroxy-4-oxo-5,6-dihydro-4H-1,2,5-oxadiazine-6-carboxylate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
3.8032019363333336

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.027967375232419

> <JCHEM_PKA_STRONGEST_BASIC>
-0.09278929855815676

> <JCHEM_POLAR_SURFACE_AREA>
88.42999999999999

> <JCHEM_REFRACTIVITY>
75.6087

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (6R)-3,6-bis[(2S)-butan-2-yl]-5-hydroxy-4-oxo-1,2,5-oxadiazine-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
   -3.2073    2.6538   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    2.7135    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.4123    0.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.6577   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.1430   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.7067    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7635   -1.6086    0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4661   -1.0557    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.8306   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -2.7582   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -1.2014   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.5938   -1.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    0.0015   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    0.6337   -1.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3158    2.1003   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721   -0.1404   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.4690    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.0125    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.5291    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -0.6695    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -1.1861    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    3.4169   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.6311   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    2.8395   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    3.1681    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    3.3432    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -2.5936    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.3268    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.8981    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.5701    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.8664   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -2.3230   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -3.3493   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -2.1499    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.4237    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    0.6636   -2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    2.2139   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    2.6903   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    2.5409   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    0.4018   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -1.0880   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129   -0.9291    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -1.2320    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    0.4013    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -2.1729    2.2065 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  2  0
  6  4  1  6
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  7 27  1  1
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  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      -3.207   2.654  -0.857  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.274   2.713   0.312  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.829   1.412   0.654  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.125   0.658  -0.307  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.902   1.143  -1.443  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.647  -0.707   0.023  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.764  -1.609   0.421  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.466  -1.056   1.632  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.727  -1.831  -0.723  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.823  -2.758  -0.219  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.025  -1.201  -1.148  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.186  -0.594  -1.565  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.997   0.002  -0.762  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.225   0.634  -1.274  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.316   2.100  -0.906  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.472  -0.140  -1.071  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.877  -0.469   0.308  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.614  -0.013   0.645  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.316   0.529   1.503  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.392  -0.670   1.047  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.287  -1.186   2.276  0.00  0.00           O+0
HETATM   22  H   UNK     0      -2.957   3.417  -1.625  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.182   1.631  -1.291  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.231   2.840  -0.507  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.772   3.168   1.173  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.397   3.343   0.021  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.306  -2.594   0.713  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.859  -0.327   2.190  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.692  -1.898   2.346  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.433  -0.570   1.376  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.174  -0.866  -0.984  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.235  -2.323  -1.579  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.237  -3.349  -1.051  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.633  -2.150   0.253  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.393  -3.424   0.555  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.091   0.664  -2.410  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.008   2.214  -0.029  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.776   2.690  -1.724  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.328   2.541  -0.700  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.331   0.402  -1.558  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.376  -1.088  -1.670  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.913  -0.929   0.237  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.288  -1.232   0.830  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.988   0.401   0.971  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.458  -2.173   2.207  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   25   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11   20                                             
CONECT    7    6    8    9   27                                             
CONECT    8    7   28   29   30                                             
CONECT    9    7   10   31   32                                             
CONECT   10    9   33   34   35                                             
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16   36                                             
CONECT   15   14   37   38   39                                             
CONECT   16   14   17   40   41                                             
CONECT   17   16   42   43   44                                             
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21    6                                                  
CONECT   21   20   45                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

RDKit          3D

45 45  0  0  0  0  0  0  0  0999 V2000
   -3.2073    2.6538   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    2.7135    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.4123    0.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.6577   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.1430   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.7067    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7635   -1.6086    0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4661   -1.0557    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.8306   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -2.7582   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -1.2014   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.5938   -1.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    0.0015   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    0.6337   -1.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3158    2.1003   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721   -0.1404   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.4690    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.0125    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.5291    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -0.6695    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -1.1861    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    3.4169   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.6311   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    2.8395   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    3.1681    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    3.3432    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -2.5936    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.3268    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.8981    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.5701    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.8664   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -2.3230   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -3.3493   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -2.1499    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.4237    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    0.6636   -2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    2.2139   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    2.6903   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    2.5409   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    0.4018   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -1.0880   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129   -0.9291    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -1.2320    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    0.4013    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -2.1729    2.2065 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  2  0
  6  4  1  6
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  7 27  1  1
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ethyl (6R)-3,6-bis[(2S)-butan-2-yl]-5-hydroxy-4-oxo-5,6-dihydro-4H-1,2,5-oxadiazine-6-carboxylic acid	Generator

Chemical Formula

C₁₄H₂₄N₂O₅

Average Mass

300.3550 Da

Monoisotopic Mass

300.16852 Da

IUPAC Name

ethyl (6R)-3,6-bis[(2S)-butan-2-yl]-5-hydroxy-4-oxo-5,6-dihydro-4H-1,2,5-oxadiazine-6-carboxylate

Traditional Name

ethyl (6R)-3,6-bis[(2S)-butan-2-yl]-5-hydroxy-4-oxo-1,2,5-oxadiazine-6-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)[C@]1(ON=C([C@@H](C)CC)C(=O)N1O)[C@@H](C)CC

InChI Identifier

InChI=1S/C14H24N2O5/c1-6-9(4)11-12(17)16(19)14(21-15-11,10(5)7-2)13(18)20-8-3/h9-10,19H,6-8H2,1-5H3/t9-,10-,14+/m0/s1

InChI Key

WRXCRISIINLULD-PKFCDNJMSA-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
Albatrellus confluens	NPAtlas	30047265

Chemical Taxonomy

Classification

Not classified

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	2.15	ALOGPS
logP	3.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-0.093	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	75.61 m³·mol⁻¹	ChemAxon
Polarizability	31.17 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA024311

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591459

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang S, Huang Y, He S, Chen H, Wu B, Li S, Zhao Z, Li Z, Wang X, Zuo J, Feng T, Liu J: Heterocyclic Compounds from the Mushroom Albatrellus confluens and Their Inhibitions against Lipopolysaccharides-Induced B Lymphocyte Cell Proliferation. J Org Chem. 2018 Sep 7;83(17):10158-10165. doi: 10.1021/acs.joc.8b01420. Epub 2018 Aug 2. [PubMed:30047265 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]
Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146 ]
Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145 ]
Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144 ]
Anderson LL, Heblinski M, Absalom NL, Hawkins NA, Bowen M, Benson MJ, Zhang F, Bahceci D, Doohan PT, Chebib M, McGregor IS, Kearney JA, Arnold JC: Cannabigerolic acid, a major biosynthetic precursor molecule in cannabis, exhibits divergent effects on seizures in mouse models of epilepsy. Br J Pharmacol. 2021 Aug 12. doi: 10.1111/bph.15661. [PubMed:34384142 ]
Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143 ]
Voerman E, Jaddoe VWV, Shokry E, Ruijter GJG, Felix JF, Koletzko B, Gaillard R: Associations of maternal and infant metabolite profiles with foetal growth and the odds of adverse birth outcomes. Pediatr Obes. 2021 Aug 12:e12844. doi: 10.1111/ijpo.12844. [PubMed:34384140 ]
Milakovic L, Hintermeier P, Liu Y, Barath E, Lercher J: Influence of intracrystalline ionic strength in MFI zeolites on aqueous phase dehydration of methylcyclohexanols. Angew Chem Int Ed Engl. 2021 Aug 12. doi: 10.1002/anie.202107947. [PubMed:34384139 ]
Chou KT, Tsai YL, Yeh WY, Chen YM, Huang N, Cheng HM: Risk of work-related injury in workers with obstructive sleep apnea: A systematic review and meta-analysis. J Sleep Res. 2021 Aug 12:e13446. doi: 10.1111/jsr.13446. [PubMed:34384138 ]

Showing NP-Card for Conflamide E (NP0018494)

MOL for NP0018494 (Conflamide E)

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3D-SDF for NP0018494 (Conflamide E)

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Structure for NP0018494 (Conflamide E)

3D Structure for NP0018494 (Conflamide E)