Np mrd loader

Showing NP-Card for Ganoleuconin O (NP0014608)

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Record Information
Version2.0
Created at2021-01-05 23:43:42 UTC
Updated at2021-07-15 17:17:44 UTC
NP-MRD IDNP0014608
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoleuconin O
Provided ByNPAtlasNPAtlas Logo
Description Ganoleuconin O is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on Ganoleuconin O.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014608 (Ganoleuconin O)


  Mrv1652307042107083D          

132136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0014608 (Ganoleuconin O)

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
   13.9048    3.8438   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7699    3.1405   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9305    2.7256    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6494    2.9029   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    2.2077   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014608 (Ganoleuconin O)


  Mrv1652307042107083D          

132136  0  0  0  0            999 V2000
   13.9048    3.8438   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6494    2.9029   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5352   -1.9180   -0.5111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2933   -0.7321   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3020   -0.6831   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759   -0.6247   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2548   -1.6047    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6445   -1.3397    0.7111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3583   -0.6304   -0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8556   -0.6499   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3036   -0.2886    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3129   -2.0919   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4415    0.1784   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3904    1.2873   -1.9551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8254    0.7476   -0.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1513    1.7205    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3330    0.6431   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    1.6694   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755    1.6500   -1.0203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4843    0.4172   -0.3568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8201    0.3769    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.8651    2.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6909    0.9150    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.2533    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    2.1503    2.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0600    2.3834    4.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5931    4.8966   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7557    3.9619   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    3.3094   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.2486    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158    2.9289    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1862    1.6421    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702    3.2225   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    1.8854    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2075    1.3442   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    3.4831   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    4.0869   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    2.9641   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332    4.4152   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    3.6185    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313    0.7529    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    1.6550    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418    0.6158    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902   -0.0596   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427   -1.1492   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -2.2958    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -2.7091    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -3.3337    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -3.9962   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -5.7857   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -7.5605   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -6.9943    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -5.4198    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.4437    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -0.8442   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -1.1585    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.0285   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.5973   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -0.0811    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    2.6182   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    2.3022    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7416   -2.7756   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -2.2027    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249   -0.3335   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -0.0533   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7229   -2.5071    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1959   -2.3015    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5628    1.7108    4.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])C(\[H])=C(\C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(\[H])=C(/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/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(53)20-22-42(37)54)46(56)58-45(51(10,57)32-52)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(55)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-54,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3/b34-15+,36-18+/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1

> <INCHI_KEY>
XTKNDUKCUUVUEV-KNBDTWKSSA-N

> <FORMULA>
C51H74O7

> <MOLECULAR_WEIGHT>
799.146

> <EXACT_MASS>
798.543454723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.45290810306844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2E,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

> <ALOGPS_LOGP>
8.62

> <JCHEM_LOGP>
11.22453757166667

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.410884826909056

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.533168123163831

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1035540110914415

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
238.8231000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2E,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014608 (Ganoleuconin O)

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
   13.9048    3.8438   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7699    3.1405   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9305    2.7256    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6494    2.9029   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    2.2077   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0014608 (Ganoleuconin O)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      13.905   3.844  -1.547  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.770   3.140  -0.877  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.931   2.726   0.535  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.649   2.903  -1.554  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.473   2.208  -0.960  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.313   3.154  -1.017  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.070   2.588  -0.449  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.834   3.446  -0.450  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.033   1.367   0.046  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.756   0.851   0.604  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.266  -0.399  -0.105  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.002  -0.864   0.491  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.880  -2.030   1.057  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.946  -3.050   1.196  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.567  -4.305   0.487  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.129  -4.648  -0.724  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.778  -5.814  -1.386  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.360  -6.135  -2.605  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.849  -6.642  -0.820  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.258  -6.335   0.398  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.634  -5.168   1.024  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.051  -4.859   2.231  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.831   0.010   0.439  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.901   1.137  -0.113  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.625  -0.371   0.990  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.453   0.621   0.876  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.535  -0.220   0.110  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.732  -0.003  -0.500  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.982   0.507   0.092  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.901   1.904   0.514  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.128   0.053  -0.742  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.113  -1.469  -0.758  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.535  -1.918  -0.511  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.293  -0.732  -0.986  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.302  -0.683  -2.477  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.676  -0.625  -0.441  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.255  -1.605   0.231  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.645  -1.340   0.711  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.358  -0.630  -0.408  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.856  -0.650  -0.229  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.304  -0.289   1.151  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.313  -2.092  -0.488  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.441   0.178  -1.288  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.593   0.538  -1.215  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.611   0.570  -2.446  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.390   1.287  -1.955  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.825   0.748  -0.686  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.151   1.720   0.438  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.333   0.643  -0.715  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.556   1.669  -0.978  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.075   1.650  -1.020  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.484   0.417  -0.357  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.820   0.377   1.113  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.187   0.865   2.341  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.691   0.915   2.985  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.721  -0.253   3.003  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.639   2.150   2.759  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.060   2.383   4.124  0.00  0.00           O+0
HETATM   59  H   UNK     0      13.593   4.897  -1.803  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.756   3.962  -0.850  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.177   3.309  -2.488  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.811   3.249   0.961  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.016   2.929   1.156  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.186   1.642   0.544  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.570   3.223  -2.586  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.669   1.885   0.063  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.207   1.344  -1.611  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.095   3.483  -2.042  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.549   4.087  -0.440  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.986   2.964  -0.937  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.033   4.415  -0.904  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.561   3.619   0.623  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.931   0.753   0.043  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.004   1.655   0.626  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.942   0.616   1.696  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.990  -0.060  -1.155  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.043  -1.149  -0.218  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.900  -2.296   1.476  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.953  -2.709   0.999  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.933  -3.334   2.295  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.857  -3.996  -1.167  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.873  -5.786  -3.442  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.572  -7.561  -1.340  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.521  -6.994   0.845  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.368  -5.420   2.696  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.863   1.444   0.327  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.206  -0.844  -0.678  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.377  -1.159   0.823  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.989  -1.028  -1.041  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.563   0.597  -1.516  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.094  -0.081   1.078  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.450   2.618  -0.169  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.869   2.302   0.481  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.317   2.140   1.510  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.954   0.362  -1.797  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.527  -1.799   0.121  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.712  -1.876  -1.711  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.742  -2.776  -1.193  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.717  -2.203   0.542  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.325  -0.334  -2.804  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.556  -0.053  -2.952  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.197  -1.717  -2.901  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.723  -2.507   0.395  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.196  -2.301   0.871  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.586  -0.778   1.645  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.153  -1.228  -1.344  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.607  -0.707   1.897  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.528   0.775   1.302  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.286  -0.820   1.319  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.617  -2.588   0.467  0.00  0.00           H+0
HETATM  111  H   UNK     0     -12.161  -2.122  -1.193  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.491  -2.706  -0.904  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.295  -0.322  -3.064  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.144   1.246  -3.147  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.628   1.285  -2.785  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.678   2.366  -1.835  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.057   2.296   0.174  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.170   1.238   1.415  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.316   2.478   0.484  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.029   2.640  -1.192  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.782   2.590  -0.462  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.703   1.767  -2.051  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.924   0.385   1.764  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.400  -0.518   1.421  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.514   1.232   1.385  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.477   1.080   4.049  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.052  -0.098   2.830  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.206   1.728   2.476  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.319  -1.023   2.946  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.483   2.111   2.835  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.901   3.027   2.174  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.563   1.711   4.653  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   62   63   64                                             
CONECT    4    2    5   65                                                  
CONECT    5    4    6   66   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   70   71   72                                             
CONECT    9    7   10   73                                                  
CONECT   10    9   11   74   75                                             
CONECT   11   10   12   76   77                                             
CONECT   12   11   13   23                                                  
CONECT   13   12   14   78                                                  
CONECT   14   13   15   79   80                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   81                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   82                                                       
CONECT   19   17   20   83                                                  
CONECT   20   19   21   84                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   85                                                       
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   54   86                                             
CONECT   27   26   28   87   88                                             
CONECT   28   27   29   89   90                                             
CONECT   29   28   30   31   91                                             
CONECT   30   29   92   93   94                                             
CONECT   31   29   32   52   95                                             
CONECT   32   31   33   96   97                                             
CONECT   33   32   34   98   99                                             
CONECT   34   33   35   36   52                                             
CONECT   35   34  100  101  102                                             
CONECT   36   34   37   49                                                  
CONECT   37   36   38  103                                                  
CONECT   38   37   39  104  105                                             
CONECT   39   38   40   47  106                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40  107  108  109                                             
CONECT   42   40  110  111  112                                             
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  113  114                                             
CONECT   46   45   47  115  116                                             
CONECT   47   46   48   49   39                                             
CONECT   48   47  117  118  119                                             
CONECT   49   47   50   36                                                  
CONECT   50   49   51  120                                                  
CONECT   51   50   52  121  122                                             
CONECT   52   51   53   31   34                                             
CONECT   53   52  123  124  125                                             
CONECT   54   26   55   56   57                                             
CONECT   55   54  126  127  128                                             
CONECT   56   54  129                                                       
CONECT   57   54   58  130  131                                             
CONECT   58   57  132                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   16                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   55                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
CONECT  132   58                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  272    0
END
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3D PDB for NP0014608 (Ganoleuconin O)

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SMILES for NP0014608 (Ganoleuconin O)
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])C(\[H])=C(\C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0014608 (Ganoleuconin O)
InChI=1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(53)20-22-42(37)54)46(56)58-45(51(10,57)32-52)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(55)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-54,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3/b34-15+,36-18+/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,3S,6R)-1,2-Dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2E,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoic acidGenerator
Chemical FormulaC51H74O7
Average Mass799.1460 Da
Monoisotopic Mass798.54345 Da
IUPAC Name(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2E,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
Traditional Name(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2E,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
CAS Registry NumberNot Available
SMILES
C[C@H](CC[C@H](OC(=O)C(\CC\C=C(/C)CCC=C(C)C)=C\CC1=C(O)C=CC(O)=C1)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChI Identifier
InChI=1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(53)20-22-42(37)54)46(56)58-45(51(10,57)32-52)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(55)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-54,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3/b34-15+,36-18+/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1
InChI KeyXTKNDUKCUUVUEV-KNBDTWKSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ganoderma leucocontextumNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.62ALOGPS
logP11.22ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity238.82 m³·mol⁻¹ChemAxon
Polarizability93.45 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000467  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59004369  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122182465  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References