NP-MRD: Showing NP-Card for fukugiside (NP0038238)

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Record Information

Version

1.0

Created at

2021-06-20 20:58:44 UTC

Updated at

2021-06-30 00:10:55 UTC

NP-MRD ID

NP0038238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fukugiside

Provided By

JEOL Database JEOL Logo

Description

Fukugiside belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. fukugiside is found in Garcinia atroviridis, Garcinia cornea , Garcinia cowa , Garcinia dulcis , Garcinia echinocarpa, Garcinia fusca, Garcinia gummi-gutta, Garcinia hombroniana, Garcinia indica , Garcinia livingstonei, Garcinia livingstonii, Garcinia madruno, Garcinia mangostana , Garcinia morella , Garcinia multiflora , Garcinia pushpangadaniana, Garcinia spicata, Garcinia spp., Garcinia wightii and Garcinia xanthochymus . It was first documented in 2016 (PMID: 30508346). Based on a literature review a significant number of articles have been published on Fukugiside (PMID: 30052177) (PMID: 29229355) (PMID: 28824646) (PMID: 28163970).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122583D          

 82 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -3.8583   -0.3802    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832   -1.8511    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -4.8127    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -3.8698    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413   -5.0340    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -3.6314   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4924   -3.4614    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -0.6172   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373   -1.9324   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.0200   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -0.0453   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.0211    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    0.1411    5.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.7088    4.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    3.6469    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    4.4662    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    2.3091    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -0.3641    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.2106    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 33  1  0
 14 15  2  0
 33 31  1  0
 15 16  1  0
  7  6  2  0
 16 18  2  0
 31 29  1  0
 18 19  1  0
 19 13  2  0
  6  4  1  0
 21 22  1  0
  4  3  2  0
 22 35  2  0
 29 26  1  0
 35 36  1  0
 36 38  2  0
 52 21  2  0
 52 38  1  0
 10  9  2  0
  9  7  1  0
 10  3  1  0
 26 25  1  0
 25 24  1  0
 52 51  1  0
 38 39  1  0
 39 41  1  0
 41 42  2  0
 42 51  1  0
 29 30  1  0
 42 43  1  0
 31 32  1  0
 43 50  2  0
 33 34  1  0
 50 48  1  0
 10 11  1  0
 48 46  2  0
  3  2  1  0
 46 45  1  0
  2 20  1  0
 45 44  2  0
 44 43  1  0
 20 12  1  0
 16 17  1  0
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 39 40  2  0
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 12 13  1  0
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 22 23  1  0
  2  1  2  0
 20 21  1  0
  4  5  1  0
 27 28  1  0
  7  8  1  0
 13 14  1  0
 36 37  1  0
 26 27  1  0
 24 23  1  0
 24 64  1  1
 29 69  1  6
 30 70  1  0
 31 71  1  1
 32 72  1  0
 33 73  1  6
 34 74  1  0
 27 66  1  0
 27 67  1  0
 26 65  1  1
 28 68  1  0
  6 54  1  0
  9 56  1  0
 20 63  1  1
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 18 61  1  0
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 35 75  1  0
 41 77  1  0
 50 82  1  0
 45 79  1  0
 44 78  1  0
 17 60  1  0
 47 80  1  0
 49 81  1  0
  5 53  1  0
  8 55  1  0
 37 76  1  0
M  END


  Mrv1652306202122583D          

 82 88  0  0  0  0            999 V2000
    0.5807   -2.7535   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.6635   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.6436   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -2.8147   -3.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -4.0405   -2.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -2.7748   -4.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.5589   -5.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.4721   -6.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.3885   -4.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.4302   -3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    0.7494   -2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.8040   -1.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620    2.1796   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    2.9492   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    4.1793    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    4.6439    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    5.8324    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    3.9058   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.6787   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -0.3273   -0.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0175   -0.3319    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.7250    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -1.1320   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -1.2482   -0.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8051   -2.4670    0.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175   -2.6742    0.6988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4616   -3.9698    1.4853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8536   -4.2688    1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   -2.7482   -0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2660   -2.8318   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -1.4903   -1.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9153   -1.6077   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -1.2474   -1.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6898    0.0051   -2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -0.6889    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.2238    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -0.1975    4.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.1995    3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    0.7436    4.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.7820    5.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    1.2598    3.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    1.1461    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.6462    2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    2.9677    2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    3.4440    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860    2.5992    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    3.0647    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    1.2916    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.5155    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    0.8085    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.5457    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    0.1366    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -3.9347   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -3.6925   -5.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -2.3555   -7.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.5519   -5.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    0.7319   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    2.5884   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    4.7520    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    6.2666    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    4.2809   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    2.1099   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.2134   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -0.3802    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832   -1.8511    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -4.8127    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -3.8698    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413   -5.0340    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -3.6314   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4924   -3.4614    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -0.6172   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373   -1.9324   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.0200   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -0.0453   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.0211    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    0.1411    5.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.7088    4.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    3.6469    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    4.4662    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    2.3091    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -0.3641    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.2106    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 33  1  0  0  0  0
 14 15  2  0  0  0  0
 33 31  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  2  0  0  0  0
 16 18  2  0  0  0  0
 31 29  1  0  0  0  0
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 19 13  2  0  0  0  0
  6  4  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 35  2  0  0  0  0
 29 26  1  0  0  0  0
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 52 38  1  0  0  0  0
 10  9  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
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 38 39  1  0  0  0  0
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 42 51  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 43 50  2  0  0  0  0
 33 34  1  0  0  0  0
 50 48  1  0  0  0  0
 10 11  1  0  0  0  0
 48 46  2  0  0  0  0
  3  2  1  0  0  0  0
 46 45  1  0  0  0  0
  2 20  1  0  0  0  0
 45 44  2  0  0  0  0
 44 43  1  0  0  0  0
 20 12  1  0  0  0  0
 16 17  1  0  0  0  0
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 12 13  1  0  0  0  0
 48 49  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  2  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 36 37  1  0  0  0  0
 26 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 64  1  1  0  0  0
 29 69  1  6  0  0  0
 30 70  1  0  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 33 73  1  6  0  0  0
 34 74  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 26 65  1  1  0  0  0
 28 68  1  0  0  0  0
  6 54  1  0  0  0  0
  9 56  1  0  0  0  0
 20 63  1  1  0  0  0
 12 57  1  6  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 35 75  1  0  0  0  0
 41 77  1  0  0  0  0
 50 82  1  0  0  0  0
 45 79  1  0  0  0  0
 44 78  1  0  0  0  0
 17 60  1  0  0  0  0
 47 80  1  0  0  0  0
 49 81  1  0  0  0  0
  5 53  1  0  0  0  0
  8 55  1  0  0  0  0
 37 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C([H])C(O[H])=C([H])C(O[H])=C2C(=O)[C@]1([H])C1=C2OC(=C([H])C(=O)C2=C(O[H])C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-11,25,29-30,32-34,36-42,44-45,47-48H,12H2/t25-,29+,30-,32+,33-,34-,36-/m1/s1

> <INCHI_KEY>
XUDCXSSDAZIAPT-VABUPVGESA-N

> <FORMULA>
C36H30O16

> <MOLECULAR_WEIGHT>
718.62

> <EXACT_MASS>
718.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.83934369422282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.6737082039999995

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.877886165034709

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.142941457352891

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540666616514946

> <JCHEM_POLAR_SURFACE_AREA>
273.36

> <JCHEM_REFRACTIVITY>
176.94050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
    0.5807   -2.7535   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.6635   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.6436   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -2.8147   -3.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -4.0405   -2.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -2.7748   -4.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.5589   -5.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.4721   -6.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.3885   -4.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.4302   -3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6303    2.9492   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8051   -2.4670    0.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4616   -3.9698    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536   -4.2688    1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2660   -2.8318   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -1.4903   -1.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9153   -1.6077   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -1.2474   -1.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6898    0.0051   -2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -0.6889    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.2238    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -0.1975    4.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.1995    3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    0.7436    4.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.7820    5.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    1.2598    3.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    1.1461    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.6462    2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    2.9677    2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    3.4440    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860    2.5992    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    3.0647    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    1.2916    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.5155    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    0.8085    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.5457    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    0.1366    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -3.9347   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -3.6925   -5.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -2.3555   -7.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.5519   -5.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    0.7319   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    2.5884   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    4.7520    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    6.2666    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    4.2809   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    2.1099   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.2134   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -0.3802    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832   -1.8511    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -4.8127    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -3.8698    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413   -5.0340    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -3.6314   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4924   -3.4614    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -0.6172   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373   -1.9324   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.0200   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -0.0453   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.0211    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    0.1411    5.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.7088    4.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    3.6469    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    4.4662    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    2.3091    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -0.3641    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.2106    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 33  1  0
 14 15  2  0
 33 31  1  0
 15 16  1  0
  7  6  2  0
 16 18  2  0
 31 29  1  0
 18 19  1  0
 19 13  2  0
  6  4  1  0
 21 22  1  0
  4  3  2  0
 22 35  2  0
 29 26  1  0
 35 36  1  0
 36 38  2  0
 52 21  2  0
 52 38  1  0
 10  9  2  0
  9  7  1  0
 10  3  1  0
 26 25  1  0
 25 24  1  0
 52 51  1  0
 38 39  1  0
 39 41  1  0
 41 42  2  0
 42 51  1  0
 29 30  1  0
 42 43  1  0
 31 32  1  0
 43 50  2  0
 33 34  1  0
 50 48  1  0
 10 11  1  0
 48 46  2  0
  3  2  1  0
 46 45  1  0
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 20 12  1  0
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 12 11  1  0
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 46 47  1  0
 12 13  1  0
 48 49  1  0
 22 23  1  0
  2  1  2  0
 20 21  1  0
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 27 28  1  0
  7  8  1  0
 13 14  1  0
 36 37  1  0
 26 27  1  0
 24 23  1  0
 24 64  1  1
 29 69  1  6
 30 70  1  0
 31 71  1  1
 32 72  1  0
 33 73  1  6
 34 74  1  0
 27 66  1  0
 27 67  1  0
 26 65  1  1
 28 68  1  0
  6 54  1  0
  9 56  1  0
 20 63  1  1
 12 57  1  6
 14 58  1  0
 15 59  1  0
 18 61  1  0
 19 62  1  0
 35 75  1  0
 41 77  1  0
 50 82  1  0
 45 79  1  0
 44 78  1  0
 17 60  1  0
 47 80  1  0
 49 81  1  0
  5 53  1  0
  8 55  1  0
 37 76  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       0.581  -2.753  -0.798  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.435  -1.664  -1.354  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.142  -1.644  -2.799  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.173  -2.815  -3.498  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.265  -4.040  -2.895  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.404  -2.775  -4.872  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.298  -1.559  -5.541  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.503  -1.472  -6.887  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.022  -0.389  -4.859  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.223  -0.430  -3.481  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.537   0.749  -2.863  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.018   0.804  -1.521  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.362   2.180  -0.962  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.630   2.949  -0.332  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.315   4.179   0.251  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.995   4.644   0.203  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.347   5.832   0.771  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.989   3.906  -0.425  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.675   2.679  -1.010  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.606  -0.327  -0.652  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.018  -0.332   0.764  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.321  -0.725   0.998  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.017  -1.132  -0.106  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.445  -1.248  -0.029  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.805  -2.467   0.628  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.218  -2.674   0.699  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.462  -3.970   1.485  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.854  -4.269   1.555  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.836  -2.748  -0.708  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.266  -2.832  -0.679  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.468  -1.490  -1.495  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.915  -1.608  -2.855  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.962  -1.247  -1.482  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.690   0.005  -2.134  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.846  -0.689   2.292  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.070  -0.224   3.350  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.665  -0.198   4.583  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.241   0.200   3.130  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.063   0.744   4.219  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.643   0.782   5.371  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.391   1.260   3.866  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.803   1.146   2.596  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.117   1.646   2.159  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.514   2.968   2.431  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.752   3.444   1.990  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.586   2.599   1.276  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.795   3.065   0.844  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.203   1.292   0.992  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.074   0.516   0.278  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.972   0.809   1.425  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.073   0.546   1.589  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.786   0.137   1.848  0.00  0.00           C+0
HETATM   53  H   UNK     0       0.008  -3.935  -1.954  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.650  -3.692  -5.396  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.719  -2.356  -7.230  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.101   0.552  -5.397  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.075   0.732  -1.595  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.656   2.588  -0.282  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.099   4.752   0.737  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.544   6.267   1.102  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.009   4.281  -0.457  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.465   2.110  -1.495  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.698  -0.213  -0.609  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.858  -0.380   0.503  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.683  -1.851   1.258  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.944  -4.813   1.014  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.067  -3.870   2.503  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.941  -5.034   2.155  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.470  -3.631  -1.246  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.492  -3.461   0.043  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.995  -0.617  -1.089  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.837  -1.932  -2.789  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.448  -2.020  -2.067  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.174  -0.045  -2.984  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.855  -1.021   2.512  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.009   0.141   5.234  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.978   1.709   4.657  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.855   3.647   2.968  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.055   4.466   2.195  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.194   2.309   0.369  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.675  -0.364   0.161  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.670  -0.211   1.202  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   20    1                                                  
CONECT    3    4   10    2                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4   53                                                       
CONECT    6    7    4   54                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   55                                                       
CONECT    9   10    7   56                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   20   11   13   57                                             
CONECT   13   19   12   14                                                  
CONECT   14   15   13   58                                                  
CONECT   15   14   16   59                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   60                                                       
CONECT   18   16   19   61                                                  
CONECT   19   18   13   62                                                  
CONECT   20    2   12   21   63                                             
CONECT   21   22   52   20                                                  
CONECT   22   21   35   23                                                  
CONECT   23   22   24                                                       
CONECT   24   33   25   23   64                                             
CONECT   25   26   24                                                       
CONECT   26   29   25   27   65                                             
CONECT   27   28   26   66   67                                             
CONECT   28   27   68                                                       
CONECT   29   31   26   30   69                                             
CONECT   30   29   70                                                       
CONECT   31   33   29   32   71                                             
CONECT   32   31   72                                                       
CONECT   33   24   31   34   73                                             
CONECT   34   33   74                                                       
CONECT   35   22   36   75                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   76                                                       
CONECT   38   36   52   39                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42   77                                                  
CONECT   42   41   51   43                                                  
CONECT   43   42   50   44                                                  
CONECT   44   45   43   78                                                  
CONECT   45   46   44   79                                                  
CONECT   46   48   45   47                                                  
CONECT   47   46   80                                                       
CONECT   48   50   46   49                                                  
CONECT   49   48   81                                                       
CONECT   50   43   48   82                                                  
CONECT   51   52   42                                                       
CONECT   52   21   38   51                                                  
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   37                                                            
CONECT   77   41                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   47                                                            
CONECT   81   49                                                            
CONECT   82   50                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

RDKit          3D

82 88  0  0  0  0  0  0  0  0999 V2000
    0.5807   -2.7535   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.6635   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.6436   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -2.8147   -3.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4036   -2.7748   -4.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.5589   -5.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2226   -0.4302   -3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    0.7494   -2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3620    2.1796   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1009    0.5519   -5.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0986    4.7520    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    6.2666    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    4.2809   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8583   -0.3802    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0669   -3.8698    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9413   -5.0340    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9950   -0.6172   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373   -1.9324   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.0200   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -0.0453   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.0211    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    0.1411    5.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8553    3.6469    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6750   -0.3641    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.2106    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 76  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₀O₁₆

Average Mass

718.6200 Da

Monoisotopic Mass

718.15338 Da

IUPAC Name

8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C([H])C(O[H])=C([H])C(O[H])=C2C(=O)[C@]1([H])C1=C2OC(=C([H])C(=O)C2=C(O[H])C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H30O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-11,25,29-30,32-34,36-42,44-45,47-48H,12H2/t25-,29+,30-,32+,33-,34-,36-/m1/s1

InChI Key

XUDCXSSDAZIAPT-VABUPVGESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia atroviridis	LOTUS Database	35616633
Garcinia cornea	Plant	KNApSAcK
Garcinia cowa	Plant	KNApSAcK
Garcinia dulcis	Plant	KNApSAcK
Garcinia echinocarpa	Plant	KNApSAcK
Garcinia fusca	Plant	KNApSAcK
Garcinia gummi-gutta	Plant	KNApSAcK
Garcinia hombroniana	Plant	KNApSAcK
Garcinia indica	Plant	KNApSAcK
Garcinia livingstonei	LOTUS Database	35616633
Garcinia livingstonii	Plant	KNApSAcK
Garcinia madruno	Plant	KNApSAcK
Garcinia mangostana	Plant	KNApSAcK
Garcinia morella	Plant	KNApSAcK
Garcinia multiflora	Plant	KNApSAcK
Garcinia pushpangadaniana	Plant	KNApSAcK
Garcinia spicata	Plant	KNApSAcK
Garcinia spp.	JEOL database	Elfita, E., et al, Phytochem. 70, 907 (2009)
Garcinia wightii	Plant	KNApSAcK
Garcinia xanthochymus	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	2.67	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.94 m³·mol⁻¹	ChemAxon
Polarizability	69.84 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101973939

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nandu TG, Subramenium GA, Shiburaj S, Viszwapriya D, Iyer PM, Balamurugan K, Rameshkumar KB, Karutha Pandian S: Fukugiside, a biflavonoid from Garcinia travancorica inhibits biofilm formation of Streptococcus pyogenes and its associated virulence factors. J Med Microbiol. 2018 Sep;67(9):1391-1401. doi: 10.1099/jmm.0.000799. Epub 2018 Jul 27. [PubMed:30052177 ]
Sabogal-Guaqueta AM, Carrillo-Hormaza L, Osorio E, Cardona-Gomez GP: Effects of biflavonoids from Garcinia madruno on a triple transgenic mouse model of Alzheimer's disease. Pharmacol Res. 2018 Mar;129:128-138. doi: 10.1016/j.phrs.2017.12.002. Epub 2017 Dec 8. [PubMed:29229355 ]
Tabares-Guevara JH, Lara-Guzman OJ, Londono-Londono JA, Sierra JA, Leon-Varela YM, Alvarez-Quintero RM, Osorio EJ, Ramirez-Pineda JR: Natural Biflavonoids Modulate Macrophage-Oxidized LDL Interaction In Vitro and Promote Atheroprotection In Vivo. Front Immunol. 2017 Aug 4;8:923. doi: 10.3389/fimmu.2017.00923. eCollection 2017. [PubMed:28824646 ]
Inoue T, Kainuma M, Baba K, Oshiro N, Kimura N, Chan EW: Garcinia subelliptica Merr. (Fukugi): A multipurpose coastal tree with promising medicinal properties. J Intercult Ethnopharmacol. 2017 Jan 3;6(1):121-127. doi: 10.5455/jice.20161229060034. eCollection 2017 Jan-Mar. [PubMed:28163970 ]
Aravind APA, Pandey R, Kumar B, Asha KRT, Rameshkumar KB: Phytochemical Screening of Garcinia travancorica by HPLC-ESI-QTOF Mass Spectrometry and Cytotoxicity Studies of the Major Biflavonoid Fukugiside. Nat Prod Commun. 2016 Dec;11(12):1839-1842. [PubMed:30508346 ]
Elfita, E., et al. (2009). Elfita, E., et al, Phytochem. 70, 907 (2009). Phytochem..

Showing NP-Card for fukugiside (NP0038238)

MOL for NP0038238 (fukugiside)

3D MOL for NP0038238 (fukugiside)

3D SDF for NP0038238 (fukugiside)

3D-SDF for NP0038238 (fukugiside)

PDB for NP0038238 (fukugiside)

3D PDB for NP0038238 (fukugiside)

SMILES for NP0038238 (fukugiside)

INCHI for NP0038238 (fukugiside)

Structure for NP0038238 (fukugiside)

3D Structure for NP0038238 (fukugiside)