NP-MRD: Showing NP-Card for 11-homohydroxyldidrovaltrate (NP0026133)

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Record Information

Version

2.0

Created at

2021-06-19 18:04:21 UTC

Updated at

2021-06-29 23:51:29 UTC

NP-MRD ID

NP0026133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-homohydroxyldidrovaltrate

Provided By

JEOL Database JEOL Logo

Description

11-homohydroxyldidrovaltrate is found in Valeriana jatamansi. 11-homohydroxyldidrovaltrate was first documented in 2002 (Tang, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120043D          

 66 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192120043D          

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    2.0780   -2.8641    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
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  6  5  1  0  0  0  0
 30 21  1  0  0  0  0
  6  7  2  0  0  0  0
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  5  3  1  0  0  0  0
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 28 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@]1(OC1([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O9/c1-6-14(4)8-18(25)28-10-16-11-29-21(32-19(26)7-13(2)3)20-22(16,27)9-17(31-15(5)24)23(20)12-30-23/h11,13-14,17,20-21,27H,6-10,12H2,1-5H3/t14-,17+,20+,21+,22+,23-/m1/s1

> <INCHI_KEY>
DAZJNTWSLAFFAO-KOMCEMOQSA-N

> <FORMULA>
C23H34O9

> <MOLECULAR_WEIGHT>
454.516

> <EXACT_MASS>
454.220282675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.277224001007625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a-hydroxy-1-[(3-methylbutanoyl)oxy]-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3R)-3-methylpentanoate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.1790446089999973

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.492959810380864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4579793789394104

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
110.4894

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a-hydroxy-1-[(3-methylbutanoyl)oxy]-1,5,6,7a-tetrahydrospiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl (3R)-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
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 28 64  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.428   2.776  -3.192  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.684   2.237  -3.862  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.982   2.903  -3.366  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.161   2.461  -4.239  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.278   2.680  -1.874  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.489   1.233  -1.498  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.562   0.651  -1.564  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.316   0.670  -1.097  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.413  -0.730  -0.802  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.014  -1.263  -0.609  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.582  -2.300  -1.342  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.336  -2.854  -1.297  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.683  -2.047  -0.677  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.107  -1.042  -1.619  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.323  -0.492  -1.380  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.083  -0.825  -0.481  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.612   0.588  -2.396  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.223   1.841  -1.754  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.220   2.545  -0.836  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.700   2.806  -2.841  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.217  -1.406   0.634  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.119  -0.641   0.440  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.832   0.713   0.093  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.709  -0.665   1.860  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.417  -2.081   2.368  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.358  -2.108   3.798  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.569  -2.127   4.418  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.384  -2.190   5.903  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.654  -2.090   3.856  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.064  -2.362   1.773  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.052  -3.075   2.510  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.228  -3.748   1.552  0.00  0.00           O+0
HETATM   33  H   UNK     0      -0.540   2.317  -3.639  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.411   2.556  -2.123  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.350   3.860  -3.323  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.732   1.150  -3.725  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.588   2.407  -4.942  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.873   3.987  -3.508  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.094   2.923  -3.899  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.003   2.761  -5.280  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.291   1.374  -4.224  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.485   3.100  -1.245  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.187   3.224  -1.586  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.912  -1.247  -1.632  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.009  -0.875   0.105  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.194  -2.835  -2.060  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.522  -2.730  -0.498  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.294   0.156  -3.137  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.686   0.856  -2.921  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.093   1.553  -1.150  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.320   2.842  -1.384  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.663   3.447  -0.400  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.916   1.895  -0.010  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.448   2.329  -3.482  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.869   3.135  -3.474  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.160   3.695  -2.397  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.975  -0.694   0.985  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.628   1.078  -0.336  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.774  -0.419   1.905  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.213   0.083   2.495  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.146  -2.809   1.989  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.363  -2.234   6.388  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.824  -3.091   6.169  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.861  -1.295   6.249  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.919  -3.334   3.553  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.078  -2.864   2.232  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   36   37                                             
CONECT    3    5    2    4   38                                             
CONECT    4    3   39   40   41                                             
CONECT    5    6    3   42   43                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9   10    8   44   45                                             
CONECT   10   11   22    9                                                  
CONECT   11   10   12   46                                                  
CONECT   12   13   11                                                       
CONECT   13   14   21   12   47                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   48   49                                             
CONECT   18   17   19   20   50                                             
CONECT   19   18   51   52   53                                             
CONECT   20   18   54   55   56                                             
CONECT   21   22   30   57   13                                             
CONECT   22   21   24   10   23                                             
CONECT   23   22   58                                                       
CONECT   24   22   25   59   60                                             
CONECT   25   24   30   26   61                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   62   63   64                                             
CONECT   29   27                                                            
CONECT   30   31   32   25   21                                             
CONECT   31   30   32   65   66                                             
CONECT   32   31   30                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -1.4282    2.7759   -3.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    2.2367   -3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    2.9033   -3.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1613    2.4606   -4.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    2.6802   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    1.2326   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    0.6507   -1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.6696   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.7302   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.2629   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -2.2999   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -2.8540   -1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -2.0473   -0.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1066   -1.0415   -1.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.4916   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -0.8246   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    0.5883   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.8410   -1.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2204    2.5451   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    2.8056   -2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -1.4061    0.6341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1186   -0.6414    0.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8324    0.7125    0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.6646    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.0807    2.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3582   -2.1077    3.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -2.1275    4.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -2.1904    5.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -2.0899    3.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -2.3621    1.7727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0519   -3.0747    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -3.7482    1.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    2.3175   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    2.5561   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    3.8598   -3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    1.1501   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    2.4066   -4.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    3.9872   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943    2.9226   -3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    2.7613   -5.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909    1.3736   -4.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    3.1001   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871    3.2235   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -1.2471   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -0.8746    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -2.8351   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -2.7304   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.1556   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    0.8558   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    1.5528   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    2.8421   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    3.4471   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    1.8954   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3285   -3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    3.1345   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    3.6948   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.6938    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.0783   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -0.4188    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.0829    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -2.8092    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -2.2340    6.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -3.0907    6.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -1.2953    6.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -3.3336    3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -2.8641    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0
 13 14  1  0
 21 22  1  0
 14 15  1  0
 30 31  1  0
 15 16  2  0
 15 17  1  0
 32 31  1  0
 17 18  1  0
 30 32  1  6
 18 19  1  0
 22 24  1  0
 18 20  1  0
 24 25  1  0
  8  6  1  0
 25 30  1  0
  6  5  1  0
 30 21  1  0
  6  7  2  0
 22 10  1  0
 22 23  1  6
 21 57  1  1
  5  3  1  0
 21 13  1  0
  3  2  1  0
 25 26  1  0
  2  1  1  0
 13 12  1  0
  3  4  1  0
 10  9  1  0
 26 27  1  0
 12 11  1  0
 27 28  1  0
  9  8  1  0
 27 29  2  0
 31 65  1  0
 31 66  1  0
 13 47  1  1
 11 46  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  6
  9 44  1  0
  9 45  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
  5 42  1  0
  5 43  1  0
 23 58  1  0
  3 38  1  1
  2 36  1  0
  2 37  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₉

Average Mass

454.5160 Da

Monoisotopic Mass

454.22028 Da

IUPAC Name

[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a-hydroxy-1-[(3-methylbutanoyl)oxy]-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3R)-3-methylpentanoate

Traditional Name

(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a-hydroxy-1-[(3-methylbutanoyl)oxy]-1,5,6,7a-tetrahydrospiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl (3R)-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@]1(OC1([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H34O9/c1-6-14(4)8-18(25)28-10-16-11-29-21(32-19(26)7-13(2)3)20-22(16,27)9-17(31-15(5)24)23(20)12-30-23/h11,13-14,17,20-21,27H,6-10,12H2,1-5H3/t14-,17+,20+,21+,22+,23-/m1/s1

InChI Key

DAZJNTWSLAFFAO-KOMCEMOQSA-N

Experimental Spectra

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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Valeriana jatamansi	JEOL database	Tang, Y., et al, J. Nat. Prod. 65, 1949 (2002)

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	2.47	ALOGPS
logP	1.18	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	110.49 m³·mol⁻¹	ChemAxon
Polarizability	47.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Tang, Y., et al. (2002). Tang, Y., et al, J. Nat. Prod. 65, 1949 (2002). J. Nat. Prod..

Showing NP-Card for 11-homohydroxyldidrovaltrate (NP0026133)

MOL for NP0026133 (11-homohydroxyldidrovaltrate)

3D MOL for NP0026133 (11-homohydroxyldidrovaltrate)

3D SDF for NP0026133 (11-homohydroxyldidrovaltrate)

3D-SDF for NP0026133 (11-homohydroxyldidrovaltrate)

PDB for NP0026133 (11-homohydroxyldidrovaltrate)

3D PDB for NP0026133 (11-homohydroxyldidrovaltrate)

SMILES for NP0026133 (11-homohydroxyldidrovaltrate)

INCHI for NP0026133 (11-homohydroxyldidrovaltrate)

Structure for NP0026133 (11-homohydroxyldidrovaltrate)

3D Structure for NP0026133 (11-homohydroxyldidrovaltrate)