NP-MRD: Showing NP-Card for luzodiol (NP0028489)

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Record Information

Version

2.0

Created at

2021-06-19 20:22:05 UTC

Updated at

2021-06-29 23:55:18 UTC

NP-MRD ID

NP0028489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

luzodiol

Provided By

JEOL Database JEOL Logo

Description

luzodiol is found in Aplysia fasciata and Laurencia luzonensis. luzodiol was first documented in 2005 (Kuniyoshi, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122223D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122223D          

 58 58  0  0  0  0            999 V2000
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  9 11  1  6  0  0  0
  8 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  2  3  0  0  0
 20 19  1  0  0  0  0
 14 15  1  0  0  0  0
  7  6  1  0  0  0  0
  3  5  1  6  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
  6  3  1  0  0  0  0
 14 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
  8 35  1  6  0  0  0
 17  9  1  0  0  0  0
 21 23  1  1  0  0  0
  2  1  2  3  0  0  0
 17 18  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 20 53  1  0  0  0  0
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  7 33  1  0  0  0  0
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  6 31  1  0  0  0  0
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  5 30  1  0  0  0  0
  4 27  1  0  0  0  0
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  4 29  1  0  0  0  0
 16 47  1  0  0  0  0
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 22 55  1  0  0  0  0
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 23 58  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(Br)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H35BrO2/c1-7-18(4,22)13-10-16-19(5,12-8-9-15(2)3)17(21)11-14-20(16,6)23/h7,9,16-17,22-23H,1,8,10-14H2,2-6H3/t16-,17-,18+,19-,20+/m0/s1

> <INCHI_KEY>
YQCSNTCEUMEKDO-UHZRXMQZSA-N

> <FORMULA>
C20H35BrO2

> <MOLECULAR_WEIGHT>
387.402

> <EXACT_MASS>
386.182043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.717557434653244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4S)-4-bromo-2-[(3S)-3-hydroxy-3-methylpent-4-en-1-yl]-1,3-dimethyl-3-(4-methylpent-3-en-1-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
5.0063517756666664

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.254469914413345

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.76970557832512

> <JCHEM_PKA_STRONGEST_BASIC>
-1.375294859435602

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
103.36339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S)-4-bromo-2-[(3S)-3-hydroxy-3-methylpent-4-en-1-yl]-1,3-dimethyl-3-(4-methylpent-3-en-1-yl)cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  3  2  1  0
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 17  9  1  0
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  2  1  2  3
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 10 37  1  0
 10 38  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       0.609  -5.470   1.724  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.276  -4.785   0.984  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.118  -4.286  -0.433  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.053  -4.931  -1.191  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.317  -4.666  -1.111  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.031  -2.745  -0.483  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.179  -1.955   0.056  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.970  -0.405   0.018  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.240   0.386  -0.556  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.512   0.021   0.266  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.560  -0.027  -2.050  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.662   0.479  -3.197  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.333  -0.210  -3.308  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.901   0.330  -3.261  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.122  -0.544  -3.393  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.211   1.790  -3.078  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.942   1.916  -0.463  0.00  0.00           C+0
HETATM   18 Br   UNK     0      -3.439   3.047  -1.056  0.00  0.00          Br+0
HETATM   19  C   UNK     0      -1.523   2.400   0.920  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.277   1.661   1.383  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.474   0.138   1.412  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.847  -0.504   1.864  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.445  -0.166   2.416  0.00  0.00           O+0
HETATM   24  H   UNK     0       0.354  -5.779   2.733  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.591  -5.745   1.357  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.241  -4.567   1.441  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.963  -6.023  -1.202  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.056  -4.617  -2.242  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.022  -4.662  -0.757  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.262  -4.330  -2.020  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.948  -2.456   0.040  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.168  -2.451  -1.529  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.410  -2.271   1.078  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.044  -2.252  -0.540  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.148  -0.198  -0.675  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.420   0.439  -0.183  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.674  -1.060   0.315  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.479   0.394   1.292  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.570   0.334  -2.291  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.644  -1.116  -2.134  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.575   1.565  -3.175  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.191   0.266  -4.136  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.416  -1.284  -3.473  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.715  -0.239  -4.261  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.865  -1.601  -3.521  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.744  -0.461  -2.496  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.735   1.945  -2.129  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.327   2.429  -3.077  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.857   2.141  -3.890  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.134   2.179  -1.153  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.332   2.282   1.651  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.298   3.474   0.893  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.560   1.917   0.721  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.020   2.029   2.384  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.211  -0.035   2.786  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.627  -0.400   1.103  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.716  -1.562   2.111  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.106   0.139   3.276  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3    1   26                                                  
CONECT    3    5    4    6    2                                             
CONECT    4    3   27   28   29                                             
CONECT    5    3   30                                                       
CONECT    6    7    3   31   32                                             
CONECT    7    8    6   33   34                                             
CONECT    8   21    7   35    9                                             
CONECT    9   11   17    8   10                                             
CONECT   10    9   36   37   38                                             
CONECT   11    9   12   39   40                                             
CONECT   12   11   13   41   42                                             
CONECT   13   12   14   43                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   44   45   46                                             
CONECT   16   14   47   48   49                                             
CONECT   17   19    9   18   50                                             
CONECT   18   17                                                            
CONECT   19   20   17   51   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21    8   20   22   23                                             
CONECT   22   21   55   56   57                                             
CONECT   23   21   58                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

RDKit          3D

58 58  0  0  0  0  0  0  0  0999 V2000
    0.6089   -5.4699    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -4.7847    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -4.2857   -0.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0531   -4.9306   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -4.6661   -1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.7451   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -1.9548    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.4048    0.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2399    0.3863   -0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5123    0.0213    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -0.0267   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    0.4785   -3.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -0.2096   -3.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    0.3302   -3.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.5444   -3.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    1.7899   -3.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.9163   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4390    3.0473   -1.0561 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    2.4002    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    1.6611    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    0.1378    1.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8465   -0.5038    1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.1659    2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -5.7790    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -5.7454    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -4.5668    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -6.0233   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -4.6170   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -4.6620   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -4.3299   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -2.4563    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.4512   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -2.2713    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -2.2515   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -0.1982   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    0.4393   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740   -1.0595    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    0.3938    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    0.3336   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.1157   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    1.5653   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    0.2657   -4.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.2837   -3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.2390   -4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -1.6014   -3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445   -0.4613   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    1.9453   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    2.4291   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    2.1411   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    2.1790   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.2818    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    3.4744    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    1.9166    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    2.0294    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.0350    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -0.4001    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.5623    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.1386    3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  6
  8 21  1  0
 11 12  1  0
 12 13  1  0
  8  7  1  0
 13 14  2  3
 20 19  1  0
 14 15  1  0
  7  6  1  0
  3  5  1  6
 20 21  1  0
  3  4  1  0
  6  3  1  0
 14 16  1  0
 19 17  1  0
 21 22  1  0
  3  2  1  0
  8 35  1  6
 17  9  1  0
 21 23  1  1
  2  1  2  3
 17 18  1  0
  9  8  1  0
  9 10  1  0
 20 53  1  0
 20 54  1  0
 19 51  1  0
 19 52  1  0
 17 50  1  6
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
  5 30  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₅BrO₂

Average Mass

387.4020 Da

Monoisotopic Mass

386.18204 Da

IUPAC Name

(1R,2S,3S,4S)-4-bromo-2-[(3S)-3-hydroxy-3-methylpent-4-en-1-yl]-1,3-dimethyl-3-(4-methylpent-3-en-1-yl)cyclohexan-1-ol

Traditional Name

(1R,2S,3S,4S)-4-bromo-2-[(3S)-3-hydroxy-3-methylpent-4-en-1-yl]-1,3-dimethyl-3-(4-methylpent-3-en-1-yl)cyclohexan-1-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(Br)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H35BrO2/c1-7-18(4,22)13-10-16-19(5,12-8-9-15(2)3)17(21)11-14-20(16,6)23/h7,9,16-17,22-23H,1,8,10-14H2,2-6H3/t16-,17-,18+,19-,20+/m0/s1

InChI Key

YQCSNTCEUMEKDO-UHZRXMQZSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplysia fasciata	Animalia	KNApSAcK
Laurencia luzonensis	JEOL database	Kuniyoshi, M., et al, J. Nat. Prod. 68, 1314 (2005)

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	2.54	ALOGPS
logP	5.01	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.36 m³·mol⁻¹	ChemAxon
Polarizability	40.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kuniyoshi, M., et al. (2005). Kuniyoshi, M., et al, J. Nat. Prod. 68, 1314 (2005). J. Nat. Prod..

Showing NP-Card for luzodiol (NP0028489)

MOL for NP0028489 (luzodiol)

3D MOL for NP0028489 (luzodiol)

3D SDF for NP0028489 (luzodiol)

3D-SDF for NP0028489 (luzodiol)

PDB for NP0028489 (luzodiol)

3D PDB for NP0028489 (luzodiol)

SMILES for NP0028489 (luzodiol)

INCHI for NP0028489 (luzodiol)

Structure for NP0028489 (luzodiol)

3D Structure for NP0028489 (luzodiol)