NP-MRD: Showing NP-Card for Falconensone B (NP0003316)

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Record Information

Version

1.0

Created at

2020-12-09 00:33:03 UTC

Updated at

2021-07-15 16:46:06 UTC

NP-MRD ID

NP0003316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Falconensone B

Provided By

NPAtlas

Description

3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaen-1-yl]-2-methylcyclopent-2-en-1-one belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. Falconensone B is found in Emericella and Aspergillus falconensis. It was first documented in 2000 (PMID: 10864029). Based on a literature review very few articles have been published on 3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaen-1-yl]-2-methylcyclopent-2-en-1-one (PMID: 11705876).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

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M  END

     RDKit          3D

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 18 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])C1=C(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])\C([H])([H])[H])/C(/[H])=C(\[H])/C(/[H])=C(/C(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-15(14-19-12-13-20(22)17(19)3)10-8-6-5-7-9-11-16(2)18(4)21/h5-11,14H,12-13H2,1-4H3/b6-5+,9-7+,10-8+,15-14+,16-11+

> <INCHI_KEY>
ZEVUZQQQWZRCFG-UVHRXFBUSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16816948680307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaen-1-yl]-2-methylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.324479882

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.40283283567596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.285939773208032

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
98.8041

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaen-1-yl]-2-methylcyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
    9.3093   -0.0832   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -0.1384    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -0.2760    1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -0.0366   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    0.1256   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.0854    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.0167   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.0306    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.0692   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    0.0248    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.1334   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    0.0909    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    0.1889    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.3100   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    0.1387    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633    0.2262    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    0.1478    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149   -0.0231    2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6377    0.2536    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7631   -0.0922    1.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308    0.8882   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    0.4034   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617   -0.5220   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4741    0.9661   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019   -0.7247   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    0.4838   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184   -0.8008   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    0.9226   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.2010    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    0.1364   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.1502    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.1857   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -0.0905    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    0.2545   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.0288    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.4045   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.3684   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.0677   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.0213    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    0.5682    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766    0.3037    3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -1.1087    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1071    0.4198   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    1.9817   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    1.1272   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080   -0.6049   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  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  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  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       9.309  -0.083  -0.673  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.114  -0.138   0.168  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.262  -0.276   1.419  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.767  -0.037  -0.423  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   0.126  -1.901  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.688  -0.085   0.321  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.380   0.017  -0.284  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.282  -0.031   0.452  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.948   0.069  -0.125  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.846   0.025   0.586  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.481   0.133  -0.075  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.582   0.091   0.617  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.958   0.189   0.060  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.118   0.310  -1.399  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.974   0.139   0.876  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.363   0.226   0.464  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.321   0.148   1.422  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.115  -0.023   2.895  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.638   0.254   0.832  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.763  -0.092   1.277  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.431   0.888  -0.492  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.013   0.403  -0.841  0.00  0.00           C+0
HETATM   23  H   UNK     0      10.162  -0.522  -0.136  0.00  0.00           H+0
HETATM   24  H   UNK     0       9.474   0.966  -0.996  0.00  0.00           H+0
HETATM   25  H   UNK     0       9.102  -0.725  -1.579  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.640   0.484  -2.324  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.318  -0.801  -2.364  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.934   0.923  -2.167  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.779  -0.201   1.377  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.233   0.136  -1.364  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.440  -0.150   1.529  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.871   0.186  -1.193  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.892  -0.091   1.652  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.505   0.255  -1.140  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.442  -0.029   1.706  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.891  -0.405  -1.770  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.307   1.368  -1.646  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.160   0.068  -1.946  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.713   0.021   1.942  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.213   0.568   3.205  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.977   0.304   3.475  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.911  -1.109   3.063  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.107   0.420  -1.213  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.460   1.982  -0.445  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.560   1.127  -1.515  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.108  -0.605  -1.328  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4   26   27   28                                             
CONECT    6    4    7   29                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   36   37   38                                             
CONECT   15   13   16   39                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   40   41   42                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   43   44                                             
CONECT   22   21   16   45   46                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

RDKit          3D

46 46  0  0  0  0  0  0  0  0999 V2000
    9.3093   -0.0832   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -0.1384    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -0.2760    1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -0.0366   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    0.1256   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.0854    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.0167   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.0306    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.0692   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    0.0248    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.1334   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    0.0909    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    0.1889    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.3100   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    0.1387    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7794   -0.2010    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    0.1364   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.1502    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.1857   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -0.0905    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    0.2545   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.0288    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.4045   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.3684   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.0677   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.0213    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    0.5682    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766    0.3037    3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -1.1087    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1071    0.4198   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    1.9817   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    1.1272   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080   -0.6049   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  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  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₂

Average Mass

296.4100 Da

Monoisotopic Mass

296.17763 Da

IUPAC Name

3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaen-1-yl]-2-methylcyclopent-2-en-1-one

Traditional Name

3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaen-1-yl]-2-methylcyclopent-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(=O)C(\C)=C\C=C\C=C\C=C\C(\C)=C\C1=C(C)C(=O)CC1

InChI Identifier

InChI=1S/C20H24O2/c1-15(14-19-12-13-20(22)17(19)3)10-8-6-5-7-9-11-16(2)18(4)21/h5-11,14H,12-13H2,1-4H3/b6-5+,9-7+,10-8+,15-14+,16-11+

InChI Key

ZEVUZQQQWZRCFG-UVHRXFBUSA-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
Emericella	NPAtlas	10864029
Emericella falconensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-branched alpha,beta-unsaturated ketones

Alternative Parents

Substituents

Alpha-branched alpha,beta-unsaturated-ketone
Enone
Acryloyl-group
Cyclic ketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	4.89	ALOGPS
logP	4.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.8 m³·mol⁻¹	ChemAxon
Polarizability	37.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017658

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8955596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10780283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takahashi N, Kubo Y, Iwahori A, Kawai KI, Fukui T: Induction of apoptosis in the human promyelocytic leukemia cell line HL60 by falconensone A and its derivatives, new polyenes. Biol Pharm Bull. 2000 Jun;23(6):748-54. doi: 10.1248/bpb.23.748. [PubMed:10864029 ]
Tamagawa K, Shimizu K, Ebine T, Maitani Y, Fukui T, Kawai KI, Takahashi N: Antitumor efficacy in vitro and in vivo of falconensones, a new type of polyene. Clin Cancer Res. 2001 Nov;7(11):3551-8. [PubMed:11705876 ]

Showing NP-Card for Falconensone B (NP0003316)

MOL for NP0003316 (Falconensone B)

3D MOL for NP0003316 (Falconensone B)

3D SDF for NP0003316 (Falconensone B)

3D-SDF for NP0003316 (Falconensone B)

PDB for NP0003316 (Falconensone B)

3D PDB for NP0003316 (Falconensone B)

SMILES for NP0003316 (Falconensone B)

INCHI for NP0003316 (Falconensone B)

Structure for NP0003316 (Falconensone B)

3D Structure for NP0003316 (Falconensone B)