Showing NP-Card for Ganoleuconin M (NP0014606)

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Record Information
Version2.0
Created at2021-01-05 23:43:38 UTC
Updated at2021-07-15 17:17:44 UTC
NP-MRD IDNP0014606
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoleuconin M
Provided ByNPAtlasNPAtlas Logo
Description Ganoleuconin M is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on (2R,3S,6R)-2,3-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]heptyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014606 (Ganoleuconin M)

  Mrv1652307042107083D          

132136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0014606 (Ganoleuconin M)

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
   13.0688    0.1997    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.3706    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5929    0.9711    2.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778   -0.0142    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509   -0.6174    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937    0.2327    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684   -0.3896    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126   -0.4689   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.8315    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -1.4585   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -1.0437    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.3665   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    1.1903   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    2.5966   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    2.8494   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6195    3.5009   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    3.7495   -3.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684    4.4040   -4.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.3366   -4.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7023    2.4488   -3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.7960   -3.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.7542    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    1.8726    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.2461    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.0321    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -1.3371    1.9239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5138   -1.6319    3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.3006    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -2.3728    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4985   -3.6533    1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -2.3751   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0999   -1.2841   -0.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.0960    0.6265    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513   -0.8621    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014606 (Ganoleuconin M)

  Mrv1652307042107083D          

132136  0  0  0  0            999 V2000
   13.0688    0.1997    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.3706    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5929    0.9711    2.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778   -0.0142    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509   -0.6174    1.2947 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2937    0.2327    1.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3684   -0.3896    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126   -0.4689   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.8315    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -1.4585   -0.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8078   -1.0437    0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4364    0.3665   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    1.1903   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    2.5966   -0.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4310    2.8494   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6195    3.5009   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    3.7495   -3.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684    4.4040   -4.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.3366   -4.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    2.6873   -4.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    2.4488   -3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.7960   -3.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.7542    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    1.8726    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.2461    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.0321    1.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4624   -1.3371    1.9239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5138   -1.6319    3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.3006    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -2.3728    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4985   -3.6533    1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -2.3751   -0.4572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1679   -2.3925   -0.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0999   -1.2841   -0.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6802   -0.0647   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -1.7749   -0.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7567   -3.0069   -0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2070   -2.8955    0.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7450   -1.8701   -0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8448   -2.5385   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876   -1.2136   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0631   -1.8618    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3248   -1.1880    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3872    0.1932    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6761    0.8698    0.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5348    0.3008    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5095    0.7202   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5833    2.3297    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5427    3.0512    0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3906    2.9528    1.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1782    2.3964    0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1622    0.9231    0.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9702    0.6979    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0173    0.2445   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    0.9705   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    0.2600   -1.3618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5825   -0.8741   -0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3566   -0.3854    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0960    0.6265    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513   -0.8621    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4001    0.7850   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4757    2.0576    2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3660    0.5220    3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6510    0.6690    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488    0.0886    3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   -0.6015    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224   -1.6477    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159    1.2603    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8293    0.2831    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034   -0.7090   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -1.2655   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3925    0.4739   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616   -0.7470    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419   -2.5700    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441   -1.4802   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -1.2817    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -1.7283   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    0.8290   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    2.9223   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    3.2329   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    3.8479   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    5.4082   -4.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    3.5203   -5.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    2.3686   -5.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756    1.5685   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.6743    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    0.4901    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -2.4971    3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.7115    3.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.9549    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.7482    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -2.4321    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -3.5689    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -3.2620   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.5202   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.5491   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -3.3888   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.9937    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.8727   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.1481   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.0652   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.0466   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -3.9546   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -3.0227    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -3.8947    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939   -2.6720    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9227   -2.7679   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451   -3.5385   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531   -1.9658   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392   -2.9396    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1493   -1.7785    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4365   -1.1216    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2145   -0.0205   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5202   -0.7931    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5836    0.5860    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3167    0.7863    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1778    2.0401   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2485   -0.1282    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8716   -1.2234    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014606

> <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)OC([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(O[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([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(52)20-22-42(37)53)46(56)58-32-51(10,57)45(55)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(54)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-53,55,57H,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>
GSUMMBGPXVRPOL-WYQVCHQDSA-N

> <FORMULA>
C51H74O7

> <MOLECULAR_WEIGHT>
799.146

> <EXACT_MASS>
798.543454723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
95.8268474665939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6R)-2,3-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]heptyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
11.22453757166667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.410152708235032

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.533158280780068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2626753391058463

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
238.82310000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-2,3-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]heptyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014606 (Ganoleuconin M)

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
   13.0688    0.1997    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.3706    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0014606 (Ganoleuconin M)

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      13.069   0.200   0.460  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.674   0.371   1.884  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.593   0.971   2.896  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.478  -0.014   2.296  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.551  -0.617   1.295  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.294   0.233   1.301  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.368  -0.390   0.280  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.813  -0.469  -1.091  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.225  -0.832   0.716  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.204  -1.458  -0.119  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.808  -1.044   0.144  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.436   0.367  -0.106  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.274   1.190  -0.626  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.989   2.597  -0.908  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.431   2.849  -2.310  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.620   3.501  -2.555  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.075   3.749  -3.834  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.268   4.404  -4.076  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.323   3.337  -4.912  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.139   2.687  -4.696  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.702   2.449  -3.385  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.509   1.796  -3.228  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.073   0.754   0.361  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.571   1.873   0.321  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.252  -0.246   0.916  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.939   0.032   1.407  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.462  -1.337   1.924  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.514  -1.632   3.063  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.772  -1.301   2.506  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.728  -2.373   0.913  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.499  -3.653   1.543  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.251  -2.375  -0.457  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.168  -2.393  -0.755  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.100  -1.284  -0.477  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.680  -0.065  -1.264  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.482  -1.775  -0.906  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.757  -3.007  -0.066  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.207  -2.896   0.424  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.745  -1.870  -0.517  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.845  -2.539  -1.871  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.988  -1.214  -0.110  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.063  -1.862   0.275  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.325  -1.188   0.687  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.387   0.193   0.012  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.676   0.870   0.217  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.535   0.301   1.332  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.509   0.720  -1.062  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.583   2.330   0.462  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.543   3.051   0.168  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.391   2.953   1.042  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.178   2.396   0.301  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.162   0.923   0.508  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.970   0.698   2.009  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.017   0.245  -0.143  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.085   0.971  -0.711  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.919   0.260  -1.362  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.582  -0.874  -0.488  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.357  -0.385   0.918  0.00  0.00           C+0
HETATM   59  H   UNK     0      14.096   0.627   0.305  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.051  -0.862   0.137  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.400   0.785  -0.207  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.476   2.058   2.910  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.366   0.522   3.880  0.00  0.00           H+0
HETATM   64  H   UNK     0      14.651   0.669   2.644  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.149   0.089   3.316  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.964  -0.602   0.282  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.322  -1.648   1.643  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.516   1.260   0.958  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.829   0.283   2.301  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.103  -0.709  -1.872  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.617  -1.266  -1.165  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.393   0.474  -1.312  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.962  -0.747   1.807  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.242  -2.570   0.153  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.444  -1.480  -1.208  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.587  -1.282   1.232  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.088  -1.728  -0.394  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.281   0.829  -0.914  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.965   2.922  -0.784  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.663   3.233  -0.250  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.252   3.848  -1.726  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.348   5.408  -4.175  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.658   3.520  -5.946  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.560   2.369  -5.550  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.076   1.569  -2.356  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.982   0.674   2.311  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.275   0.490   0.694  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.139  -2.497   3.642  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.637  -0.712   3.632  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.442  -1.955   2.554  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.726  -0.748   3.332  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.893  -2.432   0.833  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.217  -3.569   2.197  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.773  -3.262  -1.028  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.714  -1.520  -1.058  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.236  -2.549  -1.912  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.657  -3.389  -0.437  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.102  -0.994   0.564  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.836   0.873  -0.716  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.607  -0.148  -1.479  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.187  -0.065  -2.274  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.496  -2.047  -1.949  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.603  -3.955  -0.603  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.149  -3.023   0.879  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.708  -3.895   0.272  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.294  -2.672   1.482  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.923  -2.768  -2.102  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.345  -3.539  -1.900  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.453  -1.966  -2.702  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.039  -2.940   0.296  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.149  -1.779   0.246  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.437  -1.122   1.776  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.214  -0.021  -1.073  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.520  -0.793   1.381  0.00  0.00           H+0
HETATM  115  H   UNK     0     -12.584   0.586   1.097  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.317   0.786   2.305  0.00  0.00           H+0
HETATM  117  H   UNK     0     -12.323   1.463  -1.090  0.00  0.00           H+0
HETATM  118  H   UNK     0     -11.820  -0.309  -1.244  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.826   0.991  -1.920  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.412   4.059   0.956  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.270   2.651   2.108  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.255   2.796   0.798  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.170   2.707  -0.754  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.326   1.474   2.453  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.517  -0.284   2.211  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.936   0.704   2.553  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.178   2.040  -0.699  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.250   0.032  -2.376  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.141   1.042  -1.447  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.248  -0.128   1.483  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.677   0.500   0.940  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.872  -1.223   1.503  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   86   87                                             
CONECT   27   26   28   29   30                                             
CONECT   28   27   88   89   90                                             
CONECT   29   27   91                                                       
CONECT   30   27   31   32   92                                             
CONECT   31   30   93                                                       
CONECT   32   30   33   94   95                                             
CONECT   33   32   34   96   97                                             
CONECT   34   33   35   36   98                                             
CONECT   35   34   99  100  101                                             
CONECT   36   34   37   57  102                                             
CONECT   37   36   38  103  104                                             
CONECT   38   37   39  105  106                                             
CONECT   39   38   40   41   57                                             
CONECT   40   39  107  108  109                                             
CONECT   41   39   42   54                                                  
CONECT   42   41   43  110                                                  
CONECT   43   42   44  111  112                                             
CONECT   44   43   45   52  113                                             
CONECT   45   44   46   47   48                                             
CONECT   46   45  114  115  116                                             
CONECT   47   45  117  118  119                                             
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  120  121                                             
CONECT   51   50   52  122  123                                             
CONECT   52   51   53   54   44                                             
CONECT   53   52  124  125  126                                             
CONECT   54   52   55   41                                                  
CONECT   55   54   56  127                                                  
CONECT   56   55   57  128  129                                             
CONECT   57   56   58   36   39                                             
CONECT   58   57  130  131  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   26                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   47                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   51                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   53                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   58                                                            
CONECT  131   58                                                            
CONECT  132   58                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  272    0
END
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3D PDB for NP0014606 (Ganoleuconin M)

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SMILES for NP0014606 (Ganoleuconin M)
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])C(\[H])=C(/C(=O)OC([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(O[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([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 NP0014606 (Ganoleuconin M)
InChI=1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(52)20-22-42(37)53)46(56)58-32-51(10,57)45(55)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(54)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-53,55,57H,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)-2,3-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]heptyl (2Z,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)-2,3-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]heptyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
Traditional Name(2R,3S,6R)-2,3-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]heptyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
CAS Registry NumberNot Available
SMILES
C[C@H](CC[C@H](O)[C@](C)(O)COC(=O)C(\CC\C=C(/C)CCC=C(C)C)=C/CC1=C(O)C=CC(O)=C1)[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(52)20-22-42(37)53)46(56)58-32-51(10,57)45(55)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(54)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-53,55,57H,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 KeyGSUMMBGPXVRPOL-WYQVCHQDSA-N
Experimental Spectra
Predicted Spectra
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
logP8.65ALOGPS
logP11.22ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity238.82 m³·mol⁻¹ChemAxon
Polarizability95.83 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA009000  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59000647  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122182463  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References