NP-MRD: Showing NP-Card for saiyacenol B (NP0041580)

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Record Information

Version

2.0

Created at

2021-06-20 23:27:28 UTC

Updated at

2021-06-30 00:16:10 UTC

NP-MRD ID

NP0041580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

saiyacenol B

Provided By

JEOL Database JEOL Logo

Description

Saiyacenol B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. saiyacenol B is found in Laurencia viridis. saiyacenol B was first documented in 2012 (Cen-Pacheco, F., et al.). Based on a literature review very few articles have been published on Saiyacenol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101273D          

 88 92  0  0  0  0            999 V2000
    1.3286    4.0995   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    4.3866   -1.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4287    5.8872   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.7511   -0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    3.7988   -3.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1061    4.2696   -4.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4591    3.1284   -5.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3443    1.8906   -4.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3800    0.7924   -4.8594 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2315   -3.4458    4.2554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5564   -3.9263    5.6640 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1239   -3.8094    8.4678 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.6146    6.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
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 15 13  1  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    1.3286    4.0995   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    4.3866   -1.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101273D          

 88 92  0  0  0  0            999 V2000
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  8  9  1  1  0  0  0
 18 17  1  0  0  0  0
  5  2  1  0  0  0  0
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 16 15  1  0  0  0  0
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  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@@]1([H])O[C@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-29(7,34-20)24-14-18-28(6,36-24)23-10-9-21-27(5,35-23)17-13-22(33-21)30(8)15-11-19(31)26(3,4)37-30/h19-24,32H,9-18H2,1-8H3/t19-,20-,21-,22-,23-,24+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
HDXGHOIIDFPNSF-MODPRFTASA-N

> <FORMULA>
C30H51BrO6

> <MOLECULAR_WEIGHT>
587.636

> <EXACT_MASS>
586.286902

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.66070230075776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,2'S,5R,5'R)-5'-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]propan-2-ol

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
5.239798588999999

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325161781715025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093974236677849

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
146.8794

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,2'S,5R,5'R)-5'-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.329   4.099  -1.637  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.161   4.387  -1.846  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.429   5.887  -1.748  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.862   3.751  -0.762  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.724   3.799  -3.156  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.106   4.270  -4.458  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.459   3.128  -5.388  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.344   1.891  -4.484  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.085   1.327  -4.520  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.380   0.792  -4.859  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.833   1.135  -4.544  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.087   0.443  -3.226  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.207  -0.806  -3.315  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.956  -1.935  -4.047  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.699  -1.300  -1.922  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.618  -2.394  -2.030  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.129  -2.880  -0.663  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.576  -1.948   0.455  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.164  -2.217   1.648  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.360  -1.487   2.774  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.388  -1.918   4.088  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.876  -1.538   3.984  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.232  -3.446   4.255  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.556  -3.926   5.664  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.269  -3.139   6.672  0.00  0.00           C+0
HETATM   26 Br   UNK     0       0.124  -3.809   8.468  0.00  0.00          Br+0
HETATM   27  C   UNK     0      -0.075  -1.615   6.528  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.265  -1.078   7.055  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.196  -0.870   7.280  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.265  -1.209   5.156  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.319   0.032   2.510  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.982   0.389   1.177  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.449  -0.476   0.020  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.003  -0.070  -0.293  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.225  -0.176  -1.150  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.093  -0.438  -4.158  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.565   2.365  -3.138  0.00  0.00           O+0
HETATM   38  H   UNK     0       1.644   4.410  -0.634  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.542   3.028  -1.704  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.956   4.623  -2.365  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.119   6.275  -0.770  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.501   6.098  -1.837  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.101   6.447  -2.525  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.893   2.800  -1.001  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.809   3.971  -3.182  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.505   5.231  -4.794  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.982   4.360  -4.389  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.189   3.083  -6.268  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.484   3.269  -5.750  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.325   0.910  -5.503  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.222   0.547  -3.764  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.824   2.101  -4.286  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.275   0.576  -5.930  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.484   0.705  -5.315  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.053   2.205  -4.509  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.145   0.214  -3.064  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.777   1.112  -2.416  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.791  -2.313  -3.448  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.355  -1.595  -5.010  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.290  -2.768  -4.290  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.567  -1.700  -1.382  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.981  -3.258  -2.597  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.245  -2.002  -2.580  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.519  -3.886  -0.462  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.962  -2.995  -0.671  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.632  -2.180   0.657  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.417  -1.766   2.895  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.296  -1.804   3.008  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.489  -2.053   4.726  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.025  -0.465   4.146  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.851  -3.985   3.529  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.810  -3.727   4.049  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.629  -3.831   5.864  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.328  -4.997   5.737  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.325  -3.390   6.512  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.463  -0.073   6.664  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.280  -1.018   8.148  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.109  -1.708   6.766  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.183  -1.169   6.905  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.169  -1.048   8.359  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.123   0.212   7.112  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.716   0.386   2.479  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.818   0.575   3.320  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.068   0.248   1.263  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.845   1.455   0.963  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.696  -0.326   0.514  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.068   1.010  -0.468  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.369  -0.539  -1.210  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   41   42   43                                             
CONECT    4    2   44                                                       
CONECT    5   37   45    6    2                                             
CONECT    6    5    7   46   47                                             
CONECT    7    8    6   48   49                                             
CONECT    8   10    7   37    9                                             
CONECT    9    8   50   51   52                                             
CONECT   10    8   36   11   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   13   11   56   57                                             
CONECT   13   15   12   36   14                                             
CONECT   14   13   58   59   60                                             
CONECT   15   13   61   16   35                                             
CONECT   16   17   15   62   63                                             
CONECT   17   18   16   64   65                                             
CONECT   18   19   33   66   17                                             
CONECT   19   20   18                                                       
CONECT   20   31   21   19   67                                             
CONECT   21   30   23   20   22                                             
CONECT   22   21   68   69   70                                             
CONECT   23   21   24   71   72                                             
CONECT   24   25   23   73   74                                             
CONECT   25   27   24   26   75                                             
CONECT   26   25                                                            
CONECT   27   30   25   28   29                                             
CONECT   28   27   76   77   78                                             
CONECT   29   27   79   80   81                                             
CONECT   30   21   27                                                       
CONECT   31   20   32   82   83                                             
CONECT   32   31   33   84   85                                             
CONECT   33   32   34   18   35                                             
CONECT   34   33   86   87   88                                             
CONECT   35   33   15                                                       
CONECT   36   13   10                                                       
CONECT   37    8    5                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₁BrO₆

Average Mass

587.6360 Da

Monoisotopic Mass

586.28690 Da

IUPAC Name

2-[(2R,2'S,5R,5'R)-5'-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]propan-2-ol

Traditional Name

2-[(2R,2'S,5R,5'R)-5'-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]propan-2-ol

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@@]1([H])O[C@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-29(7,34-20)24-14-18-28(6,36-24)23-10-9-21-27(5,35-23)17-13-22(33-21)30(8)15-11-19(31)26(3,4)37-30/h19-24,32H,9-18H2,1-8H3/t19-,20-,21-,22-,23-,24+,27+,28-,29-,30+/m1/s1

InChI Key

HDXGHOIIDFPNSF-MODPRFTASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laurencia viridis	JEOL database	Cen-Pacheco, F., et al, Tetrahedron, 68, 7275 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxane
Tertiary alcohol
Tetrahydrofuran
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organobromide
Organohalogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Alkyl bromide
Alkyl halide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.37	ALOGPS
logP	5.24	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.88 m³·mol⁻¹	ChemAxon
Polarizability	62.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

29214978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66572147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cen-Pacheco, F., et al. (2012). Cen-Pacheco, F., et al, Tetrahedron, 68, 7275 (2012). Tetrahedron.

Showing NP-Card for saiyacenol B (NP0041580)

MOL for NP0041580 (saiyacenol B)

3D MOL for NP0041580 (saiyacenol B)

3D SDF for NP0041580 (saiyacenol B)

3D-SDF for NP0041580 (saiyacenol B)

PDB for NP0041580 (saiyacenol B)

3D PDB for NP0041580 (saiyacenol B)

SMILES for NP0041580 (saiyacenol B)

INCHI for NP0041580 (saiyacenol B)

Structure for NP0041580 (saiyacenol B)

3D Structure for NP0041580 (saiyacenol B)