NP-MRD: Showing NP-Card for Oliganthin K (NP0084297)

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Record Information

Version

2.0

Created at

2022-04-29 05:04:26 UTC

Updated at

2022-04-29 05:04:27 UTC

NP-MRD ID

NP0084297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oliganthin K

Description

Oliganthin K belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Oliganthin K is found in Garcinia oligantha. Based on a literature review very few articles have been published on Oliganthin K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207042D          

 34 36  0  0  0  0            999 V2000
    4.0686    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 12 27  2  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  6 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    3.2194    3.7655   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    2.2528    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8238    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    1.4615   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    0.0287   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -0.8342    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -1.4457    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.1885   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -2.2830    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -2.5213    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -3.3617    3.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -1.9245    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.1364    2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.8932    3.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.5377    1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -0.7157    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -0.5205    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -1.0767    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -0.0547    0.3027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2812    1.4374    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.2643   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    3.1265   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    3.2408   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    3.9982   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187   -0.4258   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.8957   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -2.4912   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -3.9693   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491   -1.6842   -2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -0.4372    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    0.0326    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.3050    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -1.5647    2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -1.8320    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731    4.3031    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    4.0116   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    4.0235   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    2.7241    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.5605    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.9909    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    1.9937   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.2214   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.3527   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479   -1.6228    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -2.7228    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -3.7934    3.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.6331    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    1.7104   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    2.2516    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.2862   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    3.5426   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    4.0099   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    4.4379   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    4.8399   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    3.3604   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    0.0527   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -0.0496   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -2.5827   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -4.3190   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -4.4419   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -4.2165   -2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -1.3261   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7239   -2.2977   -3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -1.8290    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -2.5033    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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  6 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 15 34  1  0
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 32 30  1  0
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 30 19  1  0
 19 20  1  6
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 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
 12 18  1  0
 19 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
 34 66  1  0
 33 65  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
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 25 57  1  0
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 28 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 11 46  1  0
  9 45  1  0
  8 44  1  0
M  END


  Mrv1652304292207042D          

 34 36  0  0  0  0            999 V2000
    4.0686    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
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  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  6 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC3=C(C=C(O)C(=O)C3(CC=C(C)C)CC=C(C)C)C(=O)C2=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O6/c1-15(2)7-8-18-20(29)14-21(30)23-24(32)19-13-22(31)26(33)28(11-9-16(3)4,12-10-17(5)6)27(19)34-25(18)23/h7,9-10,13-14,29-31H,8,11-12H2,1-6H3

> <INCHI_KEY>
ZBICQRMGZMTZOW-UHFFFAOYSA-N

> <FORMULA>
C28H32O6

> <MOLECULAR_WEIGHT>
464.558

> <EXACT_MASS>
464.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33006918867041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,8-trihydroxy-4,4,5-tris(3-methylbut-2-en-1-yl)-4,9-dihydro-3H-xanthene-3,9-dione

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
6.527052615333336

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.539622013100404

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.964285101914641

> <JCHEM_PKA_STRONGEST_BASIC>
-4.307325736800835

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
138.0185

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,8-trihydroxy-4,4,5-tris(3-methylbut-2-en-1-yl)xanthene-3,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.595   7.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.121   6.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.638   5.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.132   4.937   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.658   3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.679   3.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.205   4.937   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.215   6.117   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.742   7.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.699   5.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28   33                                             
CONECT    7    6    8   26                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10                                                            
CONECT   12    8   13   27                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   13   26                                                  
CONECT   26   25    7                                                       
CONECT   27   12                                                            
CONECT   28    6   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    6   10   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₆

Average Mass

464.5580 Da

Monoisotopic Mass

464.21989 Da

IUPAC Name

2,6,8-trihydroxy-4,4,5-tris(3-methylbut-2-en-1-yl)-4,9-dihydro-3H-xanthene-3,9-dione

Traditional Name

2,6,8-trihydroxy-4,4,5-tris(3-methylbut-2-en-1-yl)xanthene-3,9-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC3=C(C=C(O)C(=O)C3(CC=C(C)C)CC=C(C)C)C(=O)C2=C(O)C=C1O

InChI Identifier

InChI=1S/C28H32O6/c1-15(2)7-8-18-20(29)14-21(30)23-24(32)19-13-22(31)26(33)28(11-9-16(3)4,12-10-17(5)6)27(19)34-25(18)23/h7,9-10,13-14,29-31H,8,11-12H2,1-6H3

InChI Key

ZBICQRMGZMTZOW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia oligantha	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Cyclic ketone
Ketone
Oxacycle
Polyol
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.7	ALOGPS
logP	6.53	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.96	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.02 m³·mol⁻¹	ChemAxon
Polarizability	50.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053606

Chemspider ID

76732159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132525190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Oliganthin K (NP0084297)

MOL for NP0084297 (Oliganthin K)

3D MOL for NP0084297 (Oliganthin K)

3D SDF for NP0084297 (Oliganthin K)

3D-SDF for NP0084297 (Oliganthin K)

PDB for NP0084297 (Oliganthin K)

3D PDB for NP0084297 (Oliganthin K)

SMILES for NP0084297 (Oliganthin K)

INCHI for NP0084297 (Oliganthin K)

Structure for NP0084297 (Oliganthin K)

3D Structure for NP0084297 (Oliganthin K)