NP-MRD: Showing NP-Card for kibalaurifenone (NP0036005)

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Record Information

Version

2.0

Created at

2021-06-20 19:17:39 UTC

Updated at

2021-06-30 00:07:25 UTC

NP-MRD ID

NP0036005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kibalaurifenone

Provided By

JEOL Database JEOL Logo

Description

Kibalaurifenone belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. kibalaurifenone is found in Kibatalia laurifolia. kibalaurifenone was first documented in 2011 (PMID: 21443172). Based on a literature review very few articles have been published on kibalaurifenone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121173D          

 50 54  0  0  0  0            999 V2000
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   -0.4880    1.2511    3.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121173D          

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 16 15  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 19  9  1  0  0  0  0
 14 13  2  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 24  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  5  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 14  1  0  0  0  0
 10 34  1  1  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  9 33  1  6  0  0  0
 10 21  1  0  0  0  0
 21 45  1  6  0  0  0
  6  7  1  0  0  0  0
 24 50  1  6  0  0  0
  6  4  1  1  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 16 37  1  0  0  0  0
 15 36  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 13 35  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
  2 28  1  1  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])([H])C([H])([H])[C@]2(C1=C([H])C(=O)[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-12-14-6-7-16-18-15(8-10-21(14,16)19(23)24-12)20(2)9-4-3-5-13(20)11-17(18)22/h3,5,11-12,14-16,18H,4,6-10H2,1-2H3/t12-,14+,15-,16-,18+,20-,21-/m0/s1

> <INCHI_KEY>
FVIRPNCHURITSK-AUEZAFRDSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.436

> <EXACT_MASS>
326.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7235529261738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-16,18-diene-8,20-dione

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.691312848000001

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85119477664101

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
93.1009

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-16,18-diene-8,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.9143    1.1457    5.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880    1.2511    3.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5869    1.6680    2.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.1619    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.4144    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.2761    1.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9466    1.0292    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    1.1287   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -0.2342   -1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7055   -1.0502   -0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7936   -2.4402   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.4527   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -2.5773   -2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -1.5447   -3.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -1.7656   -4.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -0.8608   -5.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    0.4477   -5.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.4893   -3.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.1335   -2.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2008    0.7314   -3.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.1114    0.9679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3361   -1.7744    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.2923    3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.0283    3.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1379    2.1440    5.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.5675    5.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.7035    5.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    2.0279    3.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.5121    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    2.0412    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    1.5802   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.8290   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.8139   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.5973   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -3.5757   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -2.7099   -5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.0756   -6.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    0.6289   -5.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.2527   -5.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -0.0489   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    1.5336   -3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    0.7361   -4.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    1.7755   -2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    0.3679   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -1.6598    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -2.8664    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.4462    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -1.1349    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -2.0653    3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.2415    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 21  1  0
 17 16  1  0
 17 18  1  0
 16 15  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 24  1  0
 19  9  1  0
 14 13  2  0
 13 11  1  0
 11 10  1  0
  9 10  1  0
 24  2  1  0
  2  3  1  0
  3  4  1  0
 15 14  1  0
  4  5  2  0
 19 18  1  0
 19 20  1  1
 19 14  1  0
 10 34  1  1
  2  1  1  0
  9  8  1  0
  9 33  1  6
 10 21  1  0
 21 45  1  6
  6  7  1  0
 24 50  1  6
  6  4  1  1
  7  8  1  0
 11 12  2  0
 17 38  1  0
 17 39  1  0
 16 37  1  0
 15 36  1  0
 18 40  1  0
 18 41  1  0
 13 35  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
  2 28  1  1
 20 42  1  0
 20 43  1  0
 20 44  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.914   1.146   5.178  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.488   1.251   3.725  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.587   1.668   2.914  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.429   1.162   1.652  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.184   1.414   0.727  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.181   0.276   1.588  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.947   1.029   0.895  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.689   1.129  -0.616  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.384  -0.234  -1.285  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.706  -1.050  -0.526  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.794  -2.440  -1.148  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.074  -3.453  -0.510  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.581  -2.577  -2.607  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.197  -1.545  -3.375  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.022  -1.766  -4.796  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.608  -0.861  -5.591  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.139   0.448  -5.098  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.270   0.489  -3.572  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.057  -0.134  -2.823  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.201   0.731  -3.086  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.356  -1.111   0.968  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.336  -1.774   1.929  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.865  -1.292   3.308  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.001  -0.028   3.074  0.00  0.00           C+0
HETATM   25  H   UNK     0      -1.138   2.144   5.571  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.835   0.568   5.299  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.125   0.704   5.793  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.284   2.028   3.653  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.900   0.512   1.062  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.061   2.041   1.302  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.577   1.580  -1.072  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.134   1.829  -0.787  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.319  -0.814  -1.201  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.694  -0.597  -0.647  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.741  -3.576  -3.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.306  -2.710  -5.228  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.723  -1.076  -6.651  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.125   0.629  -5.542  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.483   1.253  -5.447  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.186  -0.049  -3.289  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.422   1.534  -3.275  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.484   0.736  -4.145  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.037   1.776  -2.801  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.076   0.368  -2.539  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.596  -1.660   1.059  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.319  -2.866   1.878  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.365  -1.446   1.739  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.725  -1.135   3.963  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.244  -2.065   3.777  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.041  -0.242   3.347  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2   24    3    1   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6   21   24    7    4                                             
CONECT    7    6    8   29   30                                             
CONECT    8    9    7   31   32                                             
CONECT    9   19   10    8   33                                             
CONECT   10   11    9   34   21                                             
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   11   35                                                  
CONECT   14   13   15   19                                                  
CONECT   15   16   14   36                                                  
CONECT   16   17   15   37                                                  
CONECT   17   16   18   38   39                                             
CONECT   18   17   19   40   41                                             
CONECT   19    9   18   20   14                                             
CONECT   20   19   42   43   44                                             
CONECT   21    6   22   10   45                                             
CONECT   22   21   23   46   47                                             
CONECT   23   22   24   48   49                                             
CONECT   24   23    6    2   50                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

RDKit          3D

50 54  0  0  0  0  0  0  0  0999 V2000
   -0.9143    1.1457    5.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880    1.2511    3.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5869    1.6680    2.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.1619    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.4144    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.2761    1.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9466    1.0292    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    1.1287   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -0.2342   -1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7055   -1.0502   -0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7936   -2.4402   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.4527   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -2.5773   -2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -1.5447   -3.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -1.7656   -4.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -0.8608   -5.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    0.4477   -5.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.4893   -3.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.1335   -2.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2008    0.7314   -3.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.1114    0.9679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3361   -1.7744    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.2923    3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.0283    3.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1379    2.1440    5.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.5675    5.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.7035    5.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    2.0279    3.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.5121    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    2.0412    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    1.5802   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.8290   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.8139   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.5973   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -3.5757   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -2.7099   -5.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.0756   -6.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    0.6289   -5.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.2527   -5.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -0.0489   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    1.5336   -3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    0.7361   -4.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    1.7755   -2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    0.3679   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -1.6598    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -2.8664    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.4462    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -1.1349    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -2.0653    3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.2415    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 21  1  0
 17 16  1  0
 17 18  1  0
 16 15  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 24  1  0
 19  9  1  0
 14 13  2  0
 13 11  1  0
 11 10  1  0
  9 10  1  0
 24  2  1  0
  2  3  1  0
  3  4  1  0
 15 14  1  0
  4  5  2  0
 19 18  1  0
 19 20  1  1
 19 14  1  0
 10 34  1  1
  2  1  1  0
  9  8  1  0
  9 33  1  6
 10 21  1  0
 21 45  1  6
  6  7  1  0
 24 50  1  6
  6  4  1  1
  7  8  1  0
 11 12  2  0
 17 38  1  0
 17 39  1  0
 16 37  1  0
 15 36  1  0
 18 40  1  0
 18 41  1  0
 13 35  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
  2 28  1  1
 20 42  1  0
 20 43  1  0
 20 44  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₃

Average Mass

326.4360 Da

Monoisotopic Mass

326.18819 Da

IUPAC Name

(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-16,18-diene-8,20-dione

Traditional Name

(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icosa-16,18-diene-8,20-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])([H])C([H])([H])[C@]2(C1=C([H])C(=O)[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O3/c1-12-14-6-7-16-18-15(8-10-21(14,16)19(23)24-12)20(2)9-4-3-5-13(20)11-17(18)22/h3,5,11-12,14-16,18H,4,6-10H2,1-2H3/t12-,14+,15-,16-,18+,20-,21-/m0/s1

InChI Key

FVIRPNCHURITSK-AUEZAFRDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Kibatalia laurifolia	JEOL database	Phi, T. D., et al, J. Nat. Prod. 74, 1236 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Oxosteroid
7-oxosteroid
Cyclohexenone
Gamma butyrolactone
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

steroid lactone (CHEBI:67718 )

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	3.29	ALOGPS
logP	3.69	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.1 m³·mol⁻¹	ChemAxon
Polarizability	36.72 Å³	ChemAxon
Number of Rings	5	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

26630586

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53262710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Phi TD, Pham VC, Thi Mai HD, Litaudon M, Gueritte F, Nguyen VH, Chau VM: Cytotoxic steroidal alkaloids from Kibatalia laurifolia. J Nat Prod. 2011 May 27;74(5):1236-40. doi: 10.1021/np200165t. Epub 2011 Mar 28. [PubMed:21443172 ]
Phi, T. D., et al. (2011). Phi, T. D., et al, J. Nat. Prod. 74, 1236 (2011). J. Nat. Prod..

Showing NP-Card for kibalaurifenone (NP0036005)

MOL for NP0036005 (kibalaurifenone)

3D MOL for NP0036005 (kibalaurifenone)

3D SDF for NP0036005 (kibalaurifenone)

3D-SDF for NP0036005 (kibalaurifenone)

PDB for NP0036005 (kibalaurifenone)

3D PDB for NP0036005 (kibalaurifenone)

SMILES for NP0036005 (kibalaurifenone)

INCHI for NP0036005 (kibalaurifenone)

Structure for NP0036005 (kibalaurifenone)

3D Structure for NP0036005 (kibalaurifenone)