Np mrd loader

Showing NP-Card for Ganosinensin C (NP0008407)

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Record Information
Version2.0
Created at2020-12-09 06:00:09 UTC
Updated at2021-07-15 17:00:19 UTC
NP-MRD IDNP0008407
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanosinensin C
Provided ByNPAtlasNPAtlas Logo
Description Ganosinensin C is found in Ganoderma sinense. Based on a literature review very few articles have been published on 14-{7-[2-(2,5-dihydroxyphenyl)ethylidene]-5-(1,2-dihydroxypropan-2-yl)-16-hydroxy-11,15-dimethyl-6-oxohexadeca-10,14-dien-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-5-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008407 (Ganosinensin C)


  Mrv1652307012119553D          

132136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008407 (Ganosinensin C)

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
    9.4486    3.7083    2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818    4.0946    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008407 (Ganosinensin C)


  Mrv1652307012119553D          

132136  0  0  0  0            999 V2000
    9.4486    3.7083    2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818    4.0946    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597    3.1452    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    3.2387   -0.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9684    3.0797   -0.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5244    1.7920   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639    1.5239    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    0.8723   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.9297   -2.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0909    0.4138   -2.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9407   -1.0987   -2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.7222   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635   -3.0969   -1.6464 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2466   -3.0328   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -3.2974    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -3.2264    1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -3.5008    3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053   -2.8740    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -2.6070    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -2.6853   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457   -2.4139   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.5104   -2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.4814   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -2.7829   -2.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7918   -3.3717   -0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0694   -2.5324    0.2685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3765   -2.2579   -0.0222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1027   -3.5576   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.2711    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1507    0.0209    0.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1520    1.1426    0.7878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3334    0.5214    1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2707    0.5518    2.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    1.0729    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255    2.2535    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    2.7341    0.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0897    2.2699    1.0565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4134    2.9622    0.8919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3235    4.3057    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8131    3.2214   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4808    2.1971    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6375    2.2308    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330    1.4024    2.8016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1272    0.2846    2.1709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1607    0.7971    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6500    0.1851   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    0.2485    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -1.0293    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -1.6003    1.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3292   -0.9119    0.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9352   -0.7840   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -3.7395   -3.2797 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2783   -5.0461   -3.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -3.9789   -3.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -3.1181   -4.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0709   -2.8471   -4.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203    5.5168    0.9009 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3324    5.9247   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    3.9310    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535    2.6393    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717    4.3653    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2263    2.1231    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    4.0916   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    2.3411   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696    3.8698   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343    3.2627   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    0.6865    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    1.2940    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.4539    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -0.0219   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.5268   -2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    2.0352   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.6068   -3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.9295   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -1.1048   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -3.7547   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -3.5161   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -3.5774    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -2.7233    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -2.8126    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -2.3318    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282   -2.4527   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -2.4536   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -3.5824   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -4.3534   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -3.0726    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -1.5655    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -1.7812   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -4.1924    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -3.4717   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -4.1702   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3657    1.5025   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4758   -0.0728    3.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7219    0.9600    3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5802    6.1118    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321    5.6993    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6259    6.6055   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008407

> <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)[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])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H74O7/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-22-43(37)55)46(57)42(51(9,58)32-53)20-16-35(3)39-24-28-50(8)41-21-23-44-47(4,5)45(56)26-27-48(44,6)40(41)25-29-49(39,50)7/h13-14,17,19,21-22,25,30,35,39,42,44,52-55,58H,10-12,15-16,18,20,23-24,26-29,31-32H2,1-9H3/b33-13-,34-14-,36-17-/t35-,39-,42+,44+,48-,49-,50+,51-/m1/s1

> <INCHI_KEY>
WEKINJDEUOHVPL-UHFFFAOYSA-N

> <FORMULA>
C51H74O7

> <MOLECULAR_WEIGHT>
799.146

> <EXACT_MASS>
798.543454723

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
94.46833909006139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7R,11R,14R,15R)-14-[(2R,7Z,10Z,14Z)-7-[2-(2,5-dihydroxyphenyl)ethylidene]-5-[(2S)-1,2-dihydroxypropan-2-yl]-16-hydroxy-11,15-dimethyl-6-oxohexadeca-10,14-dien-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

> <ALOGPS_LOGP>
8.20

> <JCHEM_LOGP>
10.05248877433333

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.41514820795404

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.533234713525664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
239.72180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,11R,14R,15R)-14-[(2R,7Z,10Z,14Z)-7-[2-(2,5-dihydroxyphenyl)ethylidene]-5-[(2S)-1,2-dihydroxypropan-2-yl]-16-hydroxy-11,15-dimethyl-6-oxohexadeca-10,14-dien-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008407 (Ganosinensin C)

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
    9.4486    3.7083    2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818    4.0946    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008407 (Ganosinensin C)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.449   3.708   2.566  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.782   4.095   1.250  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.160   3.145   0.581  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.447   3.239  -0.693  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.968   3.080  -0.691  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.524   1.792  -0.153  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.764   1.524   1.318  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.880   0.872  -0.842  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.471   0.930  -2.264  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.091   0.414  -2.458  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.941  -1.099  -2.185  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.997  -1.722  -1.957  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.364  -3.097  -1.646  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.247  -3.033  -0.418  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.724  -3.297   0.818  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.491  -3.226   1.995  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.934  -3.501   3.237  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.805  -2.874   1.841  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.342  -2.607   0.610  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.559  -2.685  -0.544  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.146  -2.414  -1.746  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.569  -1.510  -2.276  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.753  -0.481  -2.567  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.877  -2.783  -2.119  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.792  -3.372  -0.764  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.069  -2.532   0.269  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.377  -2.258  -0.022  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.103  -3.558  -0.118  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.922  -1.271   0.948  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.151   0.021   0.827  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.152   1.143   0.788  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.333   0.521   1.456  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.271   0.552   2.936  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.646   1.073   1.026  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.726   2.253   0.413  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.101   2.734   0.013  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.090   2.270   1.056  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.413   2.962   0.892  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.323   4.306   1.589  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.813   3.221  -0.524  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.481   2.197   1.644  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.637   2.231   1.337  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.933   1.402   2.802  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.127   0.285   2.171  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.161   0.797   1.119  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.650   0.185  -0.209  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.805   0.249   1.299  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.622  -1.029   1.694  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.265  -1.600   1.850  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.329  -0.912   0.882  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.935  -0.784  -0.498  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.985  -3.740  -3.280  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.278  -5.046  -3.046  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.233  -3.979  -3.780  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.212  -3.118  -4.493  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.071  -2.847  -4.036  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.920   5.517   0.901  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.332   5.925  -0.265  0.00  0.00           O+0
HETATM   59  H   UNK     0      10.539   3.931   2.440  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.354   2.639   2.745  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.072   4.365   3.365  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.226   2.123   1.055  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.779   4.092  -1.354  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.825   2.341  -1.327  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.470   3.870  -0.056  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.634   3.263  -1.754  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.453   0.687   1.439  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.757   1.294   1.767  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.074   2.454   1.814  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.597  -0.022  -0.263  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.239   0.527  -2.963  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.437   2.035  -2.593  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.751   0.607  -3.498  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.373   0.930  -1.793  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.958  -1.105  -2.070  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.533  -3.755  -1.517  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.038  -3.516  -2.465  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.683  -3.577   0.921  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.523  -2.723   3.753  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.413  -2.813   2.738  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.377  -2.332   0.511  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.728  -2.453  -2.646  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.266  -2.454  -2.280  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.768  -3.582  -0.338  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.249  -4.353  -0.753  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.207  -3.073   1.244  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.634  -1.565   0.419  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.441  -1.781  -1.017  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.946  -4.192   0.781  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.193  -3.472  -0.241  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.760  -4.170  -0.976  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.712  -1.646   1.994  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.629   0.024  -0.154  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.404   0.140   1.635  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.803   1.997   1.401  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.366   1.502  -0.225  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.960   1.606   3.209  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.261   0.432   3.410  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.476  -0.073   3.389  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.862   2.847   0.206  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.313   2.415  -1.004  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.038   3.854   0.027  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.667   2.614   2.047  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.127   4.162   2.685  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.329   4.763   1.514  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.516   4.921   1.158  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.947   3.631  -1.064  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.304   2.385  -1.030  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.576   4.047  -0.504  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.253   2.071   3.353  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.722   0.960   3.407  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.596  -0.316   2.970  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.868  -0.424   1.746  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.109   0.552  -1.073  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.743   0.192  -0.270  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.365  -0.907  -0.111  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.505  -1.656   1.904  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.838  -1.478   2.863  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.354  -2.683   1.691  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.345  -1.294  -1.287  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.001   0.278  -0.848  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.011  -1.136  -0.528  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.730  -5.646  -2.230  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.810  -4.966  -3.016  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.493  -5.660  -3.974  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.470  -3.427  -4.567  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.749  -2.223  -4.863  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.140  -3.865  -5.285  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.767  -2.896  -4.726  0.00  0.00           H+0
HETATM  130  H   UNK     0       8.580   6.112   1.785  0.00  0.00           H+0
HETATM  131  H   UNK     0      10.032   5.699   0.765  0.00  0.00           H+0
HETATM  132  H   UNK     0       7.626   6.606  -0.019  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   57                                                  
CONECT    3    2    4   62                                                  
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   65   66                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   67   68   69                                             
CONECT    8    6    9   70                                                  
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12   22                                                  
CONECT   12   11   13   75                                                  
CONECT   13   12   14   76   77                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   78                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   79                                                       
CONECT   18   16   19   80                                                  
CONECT   19   18   20   81                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20   82                                                       
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   52   83                                             
CONECT   25   24   26   84   85                                             
CONECT   26   25   27   86   87                                             
CONECT   27   26   28   29   88                                             
CONECT   28   27   89   90   91                                             
CONECT   29   27   30   50   92                                             
CONECT   30   29   31   93   94                                             
CONECT   31   30   32   95   96                                             
CONECT   32   31   33   34   50                                             
CONECT   33   32   97   98   99                                             
CONECT   34   32   35   47                                                  
CONECT   35   34   36  100                                                  
CONECT   36   35   37  101  102                                             
CONECT   37   36   38   45  103                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38  104  105  106                                             
CONECT   40   38  107  108  109                                             
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  110  111                                             
CONECT   44   43   45  112  113                                             
CONECT   45   44   46   47   37                                             
CONECT   46   45  114  115  116                                             
CONECT   47   45   48   34                                                  
CONECT   48   47   49  117                                                  
CONECT   49   48   50  118  119                                             
CONECT   50   49   51   29   32                                             
CONECT   51   50  120  121  122                                             
CONECT   52   24   53   54   55                                             
CONECT   53   52  123  124  125                                             
CONECT   54   52  126                                                       
CONECT   55   52   56  127  128                                             
CONECT   56   55  129                                                       
CONECT   57    2   58  130  131                                             
CONECT   58   57  132                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   15                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   21                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
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 NP0008407 (Ganosinensin C)

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SMILES for NP0008407 (Ganosinensin C)
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])C(\[H])=C(/C(=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])O[H]
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INCHI for NP0008407 (Ganosinensin C)
InChI=1S/C51H74O7/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-22-43(37)55)46(57)42(51(9,58)32-53)20-16-35(3)39-24-28-50(8)41-21-23-44-47(4,5)45(56)26-27-48(44,6)40(41)25-29-49(39,50)7/h13-14,17,19,21-22,25,30,35,39,42,44,52-55,58H,10-12,15-16,18,20,23-24,26-29,31-32H2,1-9H3/b33-13-,34-14-,36-17-/t35-,39-,42+,44+,48-,49-,50+,51-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(Ganodermanontriol 24-O-(2Z,5E,9E)-2-(2-(2,5-dihydroxyphenyl)ethylidene)-11-hydroxy-6,10-dimethylundeca-5,9-dienate)MeSH
Chemical FormulaC51H74O7
Average Mass799.1460 Da
Monoisotopic Mass798.54345 Da
IUPAC Name(2S,7R,11R,14R,15R)-14-[(2R,7Z,10Z,14Z)-7-[2-(2,5-dihydroxyphenyl)ethylidene]-5-[(2S)-1,2-dihydroxypropan-2-yl]-16-hydroxy-11,15-dimethyl-6-oxohexadeca-10,14-dien-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one
Traditional Name(2S,7R,11R,14R,15R)-14-[(2R,7Z,10Z,14Z)-7-[2-(2,5-dihydroxyphenyl)ethylidene]-5-[(2S)-1,2-dihydroxypropan-2-yl]-16-hydroxy-11,15-dimethyl-6-oxohexadeca-10,14-dien-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one
CAS Registry NumberNot Available
SMILES
CC(CCC(C(=O)C(CCC=C(C)CCC=C(C)CO)=CCC1=C(O)C=CC(O)=C1)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C
InChI Identifier
InChI=1S/C51H74O7/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-22-43(37)55)46(57)42(51(9,58)32-53)20-16-35(3)39-24-28-50(8)41-21-23-44-47(4,5)45(56)26-27-48(44,6)40(41)25-29-49(39,50)7/h13-14,17,19,21-22,25,30,35,39,42,44,52-55,58H,10-12,15-16,18,20,23-24,26-29,31-32H2,1-9H3
InChI KeyWEKINJDEUOHVPL-UHFFFAOYSA-N
Experimental Spectra
Not Available
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 sinenseNPAtlas
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
logP8.2ALOGPS
logP10.05ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity239.72 m³·mol⁻¹ChemAxon
Polarizability94.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001174  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443883  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583417  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References