NP-MRD: Showing NP-Card for lycophlegmariol B (NP0041249)

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Record Information

Version

2.0

Created at

2021-06-20 23:12:38 UTC

Updated at

2021-06-30 00:15:39 UTC

NP-MRD ID

NP0041249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lycophlegmariol B

Provided By

JEOL Database JEOL Logo

Description

lycophlegmariol B is found in Lycopodium phlegmaria L. lycophlegmariol B was first documented in 2012 (Wittayalai, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101123D          

104109  0  0  0  0            999 V2000
    3.6328   -1.6389   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.1279    0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5323    0.4072   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6294    0.8285   -1.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2193    0.2417   -1.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9149    0.9114   -1.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9792    2.4352   -1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    0.7920   -3.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5010    1.3053   -3.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.3038   -1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3390    0.7991   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    0.9411   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5379    1.5351   -2.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1886    2.7942   -2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3532   -3.3617    0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3725   -3.9293    1.6403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3704   -3.3306    2.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7736   -3.3604    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -4.6883    2.5928 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8040   -5.3796    3.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1343   -6.6463    4.0835 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8381   -7.7056    3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -6.3534    5.2642 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3709   -7.5471    5.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -7.2568    4.6232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0232   -7.8022    3.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -6.2278    5.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8016   -4.3332    3.8180 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5901   -1.1035   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101123D          

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    3.5189   -4.0027    5.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]23[H])[C@@]1(C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O7/c1-35-17-14-31-37(3,19-16-33(39(31,5)23-41)46-34(45)13-7-24-6-10-27(42)28(43)20-24)29(35)12-9-26-25(21-35)8-11-30-36(26,2)18-15-32(44)38(30,4)22-40/h6,8,10,20,26,29-33,40-44H,7,9,11-19,21-23H2,1-5H3/t26-,29+,30-,31-,32-,33+,35+,36-,37-,38-,39-/m1/s1

> <INCHI_KEY>
IQTIXVDBOAAEEE-KWZKSOLFSA-N

> <FORMULA>
C39H58O7

> <MOLECULAR_WEIGHT>
638.886

> <EXACT_MASS>
638.418254208

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.19804978380672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,7S,8S,11R,12S,15R,16R,19R,20S,21R)-19-hydroxy-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl 3-(3,4-dihydroxyphenyl)propanoate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.868212250666668

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.7286265242061

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.288520191267946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856804197233798

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
179.53430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,7S,8S,11R,12S,15R,16R,19R,20S,21R)-19-hydroxy-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl 3-(3,4-dihydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    3.6328   -1.6389   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.1279    0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5323    0.4072   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.8285   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.2417   -1.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9149    0.9114   -1.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9792    2.4352   -1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    0.7920   -3.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.3053   -3.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3390    0.7991   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 50  1  0
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 30 81  1  0
 30 82  1  0
 29 79  1  0
 29 80  1  0
 31 83  1  1
 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  6
 40 94  1  1
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 46103  1  0
 46104  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
  8 58  1  0
  8 59  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 14 62  1  0
 14 63  1  0
 41 95  1  0
 38 91  1  0
 38 92  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 15 64  1  0
 15 65  1  0
 23 70  1  0
 18 67  1  0
 17 66  1  0
 20 68  1  0
 22 69  1  0
  9 60  1  0
 39 93  1  0
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       3.633  -1.639  -1.027  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.688  -1.128   0.088  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.532   0.407  -0.082  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.629   0.829  -1.234  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.219   0.242  -1.054  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.915   0.911  -1.929  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.979   2.435  -1.613  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.748   0.792  -3.465  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.501   1.305  -3.908  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.282   0.304  -1.480  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.339   0.799  -2.329  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.566   0.941  -1.758  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.855   0.636  -0.609  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.538   1.535  -2.745  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.189   2.794  -2.182  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.206   3.930  -2.019  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.641   4.207  -0.762  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.705   5.235  -0.609  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.333   5.982  -1.718  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.419   6.996  -1.635  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.888   5.712  -2.966  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.512   6.449  -4.053  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.818   4.695  -3.128  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.297  -1.221  -1.527  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.180  -1.835  -0.688  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.258  -1.334  -1.046  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.655  -1.942  -2.414  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.264  -1.814   0.108  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.353  -3.362   0.217  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.373  -3.929   1.640  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.370  -3.331   2.659  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.585  -2.731   1.972  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.774  -3.360   1.946  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.048  -4.688   2.593  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.804  -5.380   3.202  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.134  -6.646   4.083  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.838  -7.706   3.187  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.095  -6.353   5.264  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.371  -7.547   5.997  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.805  -7.257   4.623  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.023  -7.802   3.553  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.925  -6.228   5.335  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.566  -5.053   4.422  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.802  -4.333   3.818  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.433  -3.469   4.950  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.424  -1.321   1.453  0.00  0.00           C+0
HETATM   47  H   UNK     0       4.590  -1.103  -0.993  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.233  -1.483  -2.028  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.876  -2.700  -0.928  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.517   0.875  -0.214  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.121   0.840   0.841  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.600   1.922  -1.232  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.082   0.537  -2.184  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.062   0.515  -0.023  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.845   2.904  -2.095  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.067   2.614  -0.536  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.097   2.974  -1.972  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.527   1.366  -3.981  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.836  -0.235  -3.817  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.496   1.268  -4.880  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.466   0.622  -0.444  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.296   0.773  -2.957  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.027   1.751  -3.691  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.993   3.120  -2.854  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.671   2.582  -1.219  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.924   3.614   0.107  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.283   5.427   0.372  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.117   7.052  -0.712  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.861   7.087  -3.699  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.232   4.504  -4.114  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.257  -1.573  -2.564  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.261  -1.588  -1.151  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.389  -1.614   0.367  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.256  -2.922  -0.793  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.136  -2.919  -2.312  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.337  -1.307  -2.980  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.209  -2.120  -3.060  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.789  -1.467   1.040  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.217  -3.752  -0.327  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.501  -3.839  -0.274  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.362  -3.818   2.057  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.523  -5.009   1.534  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.833  -2.507   3.151  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.629  -2.877   1.479  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.811  -4.516   3.358  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.499  -5.344   1.839  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.279  -5.799   2.331  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.299  -7.867   2.247  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.909  -8.675   3.694  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.857  -7.398   2.929  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.056  -5.968   4.912  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.687  -5.641   5.976  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.005  -7.313   6.697  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.004  -8.083   5.316  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.419  -8.659   3.316  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.988  -6.709   5.643  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.406  -5.876   6.253  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.951  -4.336   4.981  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.918  -5.446   3.633  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.427  -3.090   4.698  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.803  -2.598   5.166  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.519  -4.003   5.896  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.904  -0.745   2.232  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.414  -0.847   1.388  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   28   46                                             
CONECT    3    4    2   50   51                                             
CONECT    4    5    3   52   53                                             
CONECT    5   54    4    6   26                                             
CONECT    6    7   10    8    5                                             
CONECT    7    6   55   56   57                                             
CONECT    8    6    9   58   59                                             
CONECT    9    8   60                                                       
CONECT   10   24    6   11   61                                             
CONECT   11   12   10                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   62   63                                             
CONECT   15   14   16   64   65                                             
CONECT   16   15   23   17                                                  
CONECT   17   18   16   66                                                  
CONECT   18   19   17   67                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   68                                                       
CONECT   21   23   19   22                                                  
CONECT   22   21   69                                                       
CONECT   23   16   21   70                                                  
CONECT   24   10   25   71   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   27   28   25    5                                             
CONECT   27   26   75   76   77                                             
CONECT   28   78   26    2   29                                             
CONECT   29   28   30   79   80                                             
CONECT   30   31   29   81   82                                             
CONECT   31   44   30   32   83                                             
CONECT   32   33   46   31                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   35   85   86                                             
CONECT   35   34   44   36   87                                             
CONECT   36   35   38   40   37                                             
CONECT   37   36   88   89   90                                             
CONECT   38   36   39   91   92                                             
CONECT   39   38   93                                                       
CONECT   40   41   36   42   94                                             
CONECT   41   40   95                                                       
CONECT   42   40   43   96   97                                             
CONECT   43   44   42   98   99                                             
CONECT   44   31   35   45   43                                             
CONECT   45   44  100  101  102                                             
CONECT   46    2   32  103  104                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    3.6328   -1.6389   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.1279    0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5323    0.4072   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.8285   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.2417   -1.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9149    0.9114   -1.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9792    2.4352   -1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    0.7920   -3.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.3053   -3.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.3038   -1.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3390    0.7991   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    0.9411   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548    0.6356   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    1.5351   -2.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    2.7942   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    3.9297   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409    4.2072   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    5.2348   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    5.9824   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    6.9961   -1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    5.7119   -2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    6.4492   -4.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183    4.6952   -3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -1.2213   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -1.8351   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.3343   -1.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6547   -1.9423   -2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.8143    0.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3532   -3.3617    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -3.9293    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -3.3306    2.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5851   -2.7313    1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -3.3604    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -4.6883    2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -5.3796    3.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1343   -6.6463    4.0835 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8381   -7.7056    3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -6.3534    5.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -7.5471    5.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -7.2568    4.6232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0232   -7.8022    3.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -6.2278    5.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -5.0526    4.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -4.3332    3.8180 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4334   -3.4692    4.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -1.3207    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₈O₇

Average Mass

638.8860 Da

Monoisotopic Mass

638.41825 Da

IUPAC Name

(3S,6R,7S,8S,11R,12S,15R,16R,19R,20S,21R)-19-hydroxy-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl 3-(3,4-dihydroxyphenyl)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]23[H])[C@@]1(C([H])([H])[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C39H58O7/c1-35-17-14-31-37(3,19-16-33(39(31,5)23-41)46-34(45)13-7-24-6-10-27(42)28(43)20-24)29(35)12-9-26-25(21-35)8-11-30-36(26,2)18-15-32(44)38(30,4)22-40/h6,8,10,20,26,29-33,40-44H,7,9,11-19,21-23H2,1-5H3/t26-,29+,30-,31-,32-,33+,35+,36-,37-,38-,39-/m1/s1

InChI Key

IQTIXVDBOAAEEE-KWZKSOLFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Phlegmariurus phlegmaria	JEOL database	Wittayalai, S., et al, Phytochem. 76, 117 (2012)

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	6.04	ALOGPS
logP	5.87	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.53 m³·mol⁻¹	ChemAxon
Polarizability	73.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wittayalai, S., et al. (2012). Wittayalai, S., et al, Phytochem. 76, 117 (2012). Phytochem..

Showing NP-Card for lycophlegmariol B (NP0041249)

MOL for NP0041249 (lycophlegmariol B)

3D MOL for NP0041249 (lycophlegmariol B)

3D SDF for NP0041249 (lycophlegmariol B)

3D-SDF for NP0041249 (lycophlegmariol B)

PDB for NP0041249 (lycophlegmariol B)

3D PDB for NP0041249 (lycophlegmariol B)

SMILES for NP0041249 (lycophlegmariol B)

INCHI for NP0041249 (lycophlegmariol B)

Structure for NP0041249 (lycophlegmariol B)

3D Structure for NP0041249 (lycophlegmariol B)