NP-MRD: Showing NP-Card for Littoralisone (NP0025522)

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Record Information

Version

1.0

Created at

2021-06-19 17:37:31 UTC

Updated at

2021-06-29 23:50:32 UTC

NP-MRD ID

NP0025522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Littoralisone

Provided By

JEOL Database JEOL Logo

Description

Littoralisone is found in Verbena Littoralis. It was first documented in 2001 (Li, Y.-S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119373D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119373D          

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    5.0134   -3.0940   -4.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0756   -0.4186    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8881   -0.2724    5.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3619   -1.0158    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 26  1  0  0  0  0
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  8  6  1  1  0  0  0
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  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
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 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 26 24  1  0  0  0  0
 24 23  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  2  0  0  0  0
 11 36  1  0  0  0  0
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 28 29  2  0  0  0  0
 10  9  1  0  0  0  0
 29 30  1  0  0  0  0
 15 18  1  0  0  0  0
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  2  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10 45  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0025522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])[C@@]2([H])C(=O)O[C@@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]3([H])O[C@@]2([H])[C@]11C(=O)O[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O11/c1-8-6-11-16-13(8)22-35-20-14(15(25(16,20)24(31)33-11)9-2-4-10(27)5-3-9)21(30)34-19-18(29)17(28)12(7-26)32-23(19)36-22/h2-5,8,11-20,22-23,26-29H,6-7H2,1H3/t8-,11-,12+,13+,14+,15+,16-,17+,18-,19+,20+,22-,23-,25-/m0/s1

> <INCHI_KEY>
NJRMZLCAZRKLEM-PIEUJLPKSA-N

> <FORMULA>
C25H28O11

> <MOLECULAR_WEIGHT>
504.488

> <EXACT_MASS>
504.163161722

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.43329386462325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5R,6S,7S,8R,11R,12S,13S,16S,18S,19R,21R,22S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.1^{13,16}.0^{3,8}.0^{13,21}.0^{19,22}]docosane-10,14-dione

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.12691532800000022

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695825362904678

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500118007118

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810854040784314

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
115.46550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,6S,7S,8R,11R,12S,13S,16S,18S,19R,21R,22S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.1^{13,16}.0^{3,8}.0^{13,21}.0^{19,22}]docosane-10,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 70  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0
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  1 39  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       2.166   4.431  -1.994  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.404   3.777  -0.851  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.053   4.447  -0.588  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.760   3.398   0.173  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.739   3.672   1.576  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.050   2.710   2.254  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.162   2.789   3.457  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.440   1.610   1.271  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.093   2.044  -0.092  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.004   2.318  -1.131  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.151   1.308  -1.069  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.635   0.009  -1.330  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.668  -0.978  -1.439  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.982  -1.197  -2.813  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.019  -2.189  -2.974  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.299  -2.298  -4.479  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.087  -2.545  -5.194  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.600  -3.545  -2.377  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.689  -4.473  -2.426  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.159  -3.387  -0.914  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.617  -4.640  -0.466  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.120  -2.275  -0.801  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.638  -2.084   0.554  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.412  -1.292   1.353  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.619  -1.488   1.461  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.621  -0.113   1.975  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.134   0.108   1.574  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.036  -0.282   2.585  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.955  -0.098   3.981  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.002  -0.446   4.843  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.163  -0.996   4.321  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.208  -1.348   5.119  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.289  -1.200   2.957  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.238  -0.845   2.106  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.953   1.288   1.396  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.775   1.361   0.208  0.00  0.00           O+0
HETATM   37  H   UNK     0       1.608   4.370  -2.934  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.136   3.949  -2.144  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.347   5.489  -1.779  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.014   3.847   0.059  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.168   5.383  -0.032  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.444   4.670  -1.540  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.805   3.410  -0.155  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.830   1.337  -0.492  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.538   2.256  -2.125  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.902   1.555  -1.828  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.579  -0.644  -0.927  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.937  -1.834  -2.488  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.013  -3.094  -4.709  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.702  -1.352  -4.856  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.460  -1.863  -4.886  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.775  -3.980  -2.954  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.369  -5.269  -1.955  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.033  -3.197  -0.282  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.310  -4.498   0.450  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.225  -2.582  -1.359  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.767  -0.122   3.064  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.076  -0.419   0.629  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.063   0.345   4.420  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.888  -0.272   5.908  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.986  -1.121   6.037  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.200  -1.632   2.553  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.362  -1.016   1.037  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.447   1.901   2.162  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   10   40                                             
CONECT    3    4    2   41   42                                             
CONECT    4    5    9    3   43                                             
CONECT    5    4    6                                                       
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   35   27    6    9                                             
CONECT    9    8   10    4   44                                             
CONECT   10   11    9   45    2                                             
CONECT   11   46   12   10   36                                             
CONECT   12   11   13                                                       
CONECT   13   14   22   12   47                                             
CONECT   14   13   15                                                       
CONECT   15   16   14   18   48                                             
CONECT   16   15   17   49   50                                             
CONECT   17   16   51                                                       
CONECT   18   19   15   20   52                                             
CONECT   19   18   53                                                       
CONECT   20   21   18   22   54                                             
CONECT   21   20   55                                                       
CONECT   22   23   20   13   56                                             
CONECT   23   22   24                                                       
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   35   27   24   57                                             
CONECT   27   26    8   28   58                                             
CONECT   28   27   29   34                                                  
CONECT   29   28   30   59                                                  
CONECT   30   29   31   60                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   61                                                       
CONECT   33   31   34   62                                                  
CONECT   34   33   28   63                                                  
CONECT   35    8   26   36   64                                             
CONECT   36   11   35                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

RDKit          3D

64 70  0  0  0  0  0  0  0  0999 V2000
    2.1656    4.4313   -1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    3.7770   -0.8507 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0526    4.4467   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    3.3981    0.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7394    3.6716    1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    2.7096    2.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    2.7887    3.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.6104    1.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0929    2.0441   -0.0923 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0043    2.3178   -1.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1509    1.3075   -1.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6354    0.0086   -1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.9781   -1.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9821   -1.1972   -2.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -2.1890   -2.9743 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2992   -2.2983   -4.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -2.5454   -5.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -3.5449   -2.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6886   -4.4726   -2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -3.3871   -0.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6168   -4.6401   -0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -2.2753   -0.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6380   -2.0839    0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -1.2921    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.4883    1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -0.1133    1.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1342    0.1080    1.5736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0358   -0.2816    2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -0.0983    3.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -0.4459    4.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -0.9957    4.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -1.3483    5.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -1.1998    2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -0.8447    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    1.2879    1.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7754    1.3615    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    4.3696   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    3.9487   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    5.4895   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    3.8472    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    5.3825   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    4.6701   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    3.4101   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    1.3375   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    2.2558   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    1.5551   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.6444   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -1.8339   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -3.0940   -4.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.3524   -4.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.8631   -4.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -3.9803   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -5.2689   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -3.1971   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -4.4976    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.5824   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -0.1215    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -0.4186    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.3450    4.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.2724    5.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -1.1209    6.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -1.6319    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619   -1.0158    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    1.9006    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 35  1  0
 18 19  1  0
 23 22  1  0
 15 16  1  0
 21 20  1  0
 35 26  1  0
 26 27  1  0
  8 27  1  0
  8  6  1  1
 16 17  1  0
  4  5  1  0
  5  6  1  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
 11 46  1  6
 11 12  1  0
  9  8  1  0
 26 24  1  0
 24 23  1  0
 10 11  1  0
 24 25  2  0
 11 36  1  0
 27 28  1  0
 36 35  1  0
 28 29  2  0
 10  9  1  0
 29 30  1  0
 15 18  1  0
 30 31  2  0
 18 20  1  0
 31 33  1  0
 20 22  1  0
 33 34  2  0
 34 28  1  0
 22 13  1  0
 31 32  1  0
 12 13  1  0
  2  1  1  0
  9  4  1  0
 10 45  1  6
  4  3  1  0
  9 44  1  6
  3  2  1  0
 35 64  1  1
  2 10  1  0
 26 57  1  1
 13 47  1  1
 18 52  1  6
 19 53  1  0
 22 56  1  6
 15 48  1  1
 16 49  1  0
 16 50  1  0
 21 55  1  0
 20 54  1  1
 17 51  1  0
  4 43  1  6
  3 41  1  0
  3 42  1  0
  2 40  1  1
 27 58  1  6
 29 59  1  0
 30 60  1  0
 33 62  1  0
 34 63  1  0
 32 61  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₁₁

Average Mass

504.4880 Da

Monoisotopic Mass

504.16316 Da

IUPAC Name

(1S,3S,5R,6S,7S,8R,11R,12S,13S,16S,18S,19R,21R,22S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.1^{13,16}.0^{3,8}.0^{13,21}.0^{19,22}]docosane-10,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])[C@@]2([H])C(=O)O[C@@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]3([H])O[C@@]2([H])[C@]11C(=O)O[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12[H]

InChI Identifier

InChI=1S/C25H28O11/c1-8-6-11-16-13(8)22-35-20-14(15(25(16,20)24(31)33-11)9-2-4-10(27)5-3-9)21(30)34-19-18(29)17(28)12(7-26)32-23(19)36-22/h2-5,8,11-20,22-23,26-29H,6-7H2,1H3/t8-,11-,12+,13+,14+,15+,16-,17+,18-,19+,20+,22-,23-,25-/m0/s1

InChI Key

NJRMZLCAZRKLEM-PIEUJLPKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Verbena litoralis	JEOL database	Li, Y.-S., et al, J. Org. Chem. 66, 2165 (2001)

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	0.69	ALOGPS
logP	0.13	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.47 m³·mol⁻¹	ChemAxon
Polarizability	49.43 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Li, Y.-S., et al. (2001). Li, Y.-S., et al, J. Org. Chem. 66, 2165 (2001). J. Org. Chem..

Showing NP-Card for Littoralisone (NP0025522)

MOL for NP0025522 (Littoralisone)

3D MOL for NP0025522 (Littoralisone)

3D SDF for NP0025522 (Littoralisone)

3D-SDF for NP0025522 (Littoralisone)

PDB for NP0025522 (Littoralisone)

3D PDB for NP0025522 (Littoralisone)

SMILES for NP0025522 (Littoralisone)

INCHI for NP0025522 (Littoralisone)

Structure for NP0025522 (Littoralisone)

3D Structure for NP0025522 (Littoralisone)