NP-MRD: Showing NP-Card for kouitchenside B (NP0043491)

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Record Information

Version

1.0

Created at

2021-06-21 00:53:15 UTC

Updated at

2021-06-30 00:19:12 UTC

NP-MRD ID

NP0043491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kouitchenside B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2409388 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. kouitchenside B is found in Swertia kouitchensis. It was first documented in 2013 (Wan, L. -S., et al.). Based on a literature review very few articles have been published on CHEMBL2409388.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102533D          

 78 82  0  0  0  0            999 V2000
    3.5697    2.6324    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    2.3380    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    1.7764    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.3166    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.7541    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    0.3709   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.7568   -1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7227   -0.2763   -2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.2923   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2925   -0.6152   -3.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6967    0.1246   -4.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.2905   -4.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3958    0.9668   -4.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9758   -0.9050   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.4729   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
 39 30  2  0  0  0  0
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  3  4  2  0  0  0  0
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 23 21  1  0  0  0  0
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M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    3.5697    2.6324    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    2.3380    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3114   -1.2923   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1644    3.1910   -4.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7862    1.3990    6.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    0.8678    6.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    1.3683    6.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.9790    3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    0.2332    4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    1.5611    5.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 39 30  2  0
 43 44  1  0
 41 27  1  0
 32 33  1  0
 30 31  1  0
 31 34  2  0
  4  5  1  0
 34 37  1  0
  5 27  2  0
 37 38  2  0
 38 39  1  0
  3  4  2  0
 28 29  2  0
 12 19  1  0
 19 17  1  0
 17 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 41 40  1  0
  5  6  1  0
 27 28  1  0
  3  2  1  0
 28 30  1  0
 42 43  1  0
 39 40  1  0
 34 35  1  0
 41 42  2  0
 31 32  1  0
  7 25  1  0
 25 23  1  0
 23 21  1  0
 21  9  1  0
  9  8  1  0
  8  7  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 10 11  1  0
 42  3  1  0
 35 36  1  0
 12 11  1  0
  9 10  1  0
  7  6  1  0
  4 48  1  0
 37 74  1  0
 38 75  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 44 76  1  0
 44 77  1  0
 44 78  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 12 53  1  1
 15 56  1  6
 16 57  1  0
 17 58  1  1
 18 59  1  0
 19 60  1  6
 20 61  1  0
 14 54  1  0
 14 55  1  0
  7 49  1  1
 21 62  1  6
 22 63  1  0
 23 64  1  1
 24 65  1  0
 25 66  1  6
 26 67  1  0
 10 51  1  0
 10 52  1  0
  9 50  1  1
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END


  Mrv1652306212102533D          

 78 82  0  0  0  0            999 V2000
    3.5697    2.6324    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    2.3380    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    1.7764    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.3166    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.7541    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    0.3709   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.7568   -1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7227   -0.2763   -2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.2923   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2925   -0.6152   -3.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6967    0.1246   -4.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.2905   -4.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3958    0.9668   -4.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1068   -3.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1644    3.1910   -4.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8362    4.3590   -4.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    3.5523   -5.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2333    4.4587   -6.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    2.2965   -5.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4195    2.6659   -5.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -2.1477   -3.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9115   -3.2628   -4.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -2.6823   -2.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7821   -3.3874   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.5572   -1.8244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2493   -2.1779   -0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.6908    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    0.1179    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -0.5380    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    0.3159    3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    0.0159    3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -0.3868    2.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -1.8057    2.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    0.2303    4.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -0.0553    4.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    0.3248    6.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7039    5.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.9902    5.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    0.8067    4.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.1299    4.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    1.1546    3.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    1.6662    2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    2.1473    4.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    1.1686    4.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    3.3064   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    3.1443    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7138   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.4032   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -1.3931   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.9333   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    0.0534   -3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.3848   -4.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    1.7205   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.4868   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.7794   -3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    2.8315   -5.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    5.0368   -5.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    4.1014   -4.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    4.5001   -6.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    1.8555   -6.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    1.8170   -6.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.5810   -4.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -3.8128   -4.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -3.4334   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -3.4981   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -0.9050   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.4729   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.0963    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -2.1187    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -2.3263    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9508    0.1073    5.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283   -0.2617    6.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862    1.3990    6.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    0.8678    6.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    1.3683    6.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.9790    3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    0.2332    4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    1.5611    5.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 39 30  2  0  0  0  0
 43 44  1  0  0  0  0
 41 27  1  0  0  0  0
 32 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 34  2  0  0  0  0
  4  5  1  0  0  0  0
 34 37  1  0  0  0  0
  5 27  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
  3  4  2  0  0  0  0
 28 29  2  0  0  0  0
 12 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 41 40  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
  3  2  1  0  0  0  0
 28 30  1  0  0  0  0
 42 43  1  0  0  0  0
 39 40  1  0  0  0  0
 34 35  1  0  0  0  0
 41 42  2  0  0  0  0
 31 32  1  0  0  0  0
  7 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 42  3  1  0  0  0  0
 35 36  1  0  0  0  0
 12 11  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
  4 48  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 44 76  1  0  0  0  0
 44 77  1  0  0  0  0
 44 78  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 12 53  1  1  0  0  0
 15 56  1  6  0  0  0
 16 57  1  0  0  0  0
 17 58  1  1  0  0  0
 18 59  1  0  0  0  0
 19 60  1  6  0  0  0
 20 61  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
  7 49  1  1  0  0  0
 21 62  1  6  0  0  0
 22 63  1  0  0  0  0
 23 64  1  1  0  0  0
 24 65  1  0  0  0  0
 25 66  1  6  0  0  0
 26 67  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 50  1  1  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C4C(=O)C5=C(OC4=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3[H])C([H])=C([H])C(OC([H])([H])[H])=C5OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O16/c1-36-12-6-5-11-16(24(12)38-3)20(32)17-13(7-14(37-2)25(39-4)26(17)42-11)43-28-23(35)21(33)19(31)15(44-28)9-41-27-22(34)18(30)10(29)8-40-27/h5-7,10,15,18-19,21-23,27-31,33-35H,8-9H2,1-4H3/t10-,15-,18+,19-,21+,22-,23-,27+,28-/m1/s1

> <INCHI_KEY>
CILQFZIBQRFPNJ-OZVCLTGPSA-N

> <FORMULA>
C28H34O16

> <MOLECULAR_WEIGHT>
626.564

> <EXACT_MASS>
626.184685015

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.810891720710245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,6-tetramethoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-1.3831789609999998

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.457132570262655

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922598496121584

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
221.51999999999995

> <JCHEM_REFRACTIVITY>
143.24519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5,6-tetramethoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    3.5697    2.6324    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    2.3380    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    1.7764    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.3166    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.7541    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    0.3709   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.7568   -1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7227   -0.2763   -2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.2923   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2925   -0.6152   -3.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.1246   -4.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.2905   -4.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3958    0.9668   -4.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1068   -3.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    3.1910   -4.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8362    4.3590   -4.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    3.5523   -5.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2333    4.4587   -6.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    2.2965   -5.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4195    2.6659   -5.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -2.1477   -3.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9115   -3.2628   -4.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -2.6823   -2.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7821   -3.3874   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.5572   -1.8244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2493   -2.1779   -0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.6908    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    0.1179    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -0.5380    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    0.3159    3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    0.0159    3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -0.3868    2.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8803    0.2303    4.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -0.0553    4.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    0.3248    6.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7039    5.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.9902    5.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    0.8067    4.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.1299    4.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    1.1546    3.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    1.6662    2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    2.1473    4.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    1.1686    4.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    3.3064   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    3.1443    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7138   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.4032   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -1.3931   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.9333   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    0.0534   -3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.3848   -4.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    1.7205   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.4868   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.7794   -3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    2.8315   -5.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    5.0368   -5.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    4.1014   -4.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    4.5001   -6.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    1.8555   -6.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    1.8170   -6.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.5810   -4.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -3.8128   -4.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -3.4334   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -3.4981   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -0.9050   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.4729   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.0963    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -2.1187    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -2.3263    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9508    0.1073    5.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283   -0.2617    6.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862    1.3990    6.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    0.8678    6.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    1.3683    6.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.9790    3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    0.2332    4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    1.5611    5.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 39 30  2  0
 43 44  1  0
 41 27  1  0
 32 33  1  0
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 31 34  2  0
  4  5  1  0
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  3  4  2  0
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  5  6  1  0
 27 28  1  0
  3  2  1  0
 28 30  1  0
 42 43  1  0
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 34 35  1  0
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  7 25  1  0
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 23 21  1  0
 21  9  1  0
  9  8  1  0
  8  7  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 10 11  1  0
 42  3  1  0
 35 36  1  0
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  9 10  1  0
  7  6  1  0
  4 48  1  0
 37 74  1  0
 38 75  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 44 76  1  0
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 44 78  1  0
 33 68  1  0
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 12 53  1  1
 15 56  1  6
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 17 58  1  1
 18 59  1  0
 19 60  1  6
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 14 54  1  0
 14 55  1  0
  7 49  1  1
 21 62  1  6
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 24 65  1  0
 25 66  1  6
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 10 51  1  0
 10 52  1  0
  9 50  1  1
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.570   2.632   0.500  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.959   2.338   1.750  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.710   1.776   1.726  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.065   1.317   0.577  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.216   0.754   0.659  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.854   0.371  -0.493  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.233  -0.757  -1.140  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.723  -0.276  -2.088  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.311  -1.292  -2.909  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.293  -0.615  -3.887  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.697   0.125  -4.960  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.972   1.291  -4.551  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.396   0.967  -4.306  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.146   2.107  -3.879  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.164   3.191  -4.956  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.836   4.359  -4.484  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.267   3.552  -5.357  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.233   4.459  -6.471  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.058   2.297  -5.715  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.420   2.666  -5.992  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.274  -2.148  -3.647  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.912  -3.263  -4.284  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.754  -2.682  -2.656  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.782  -3.387  -3.373  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.360  -1.557  -1.824  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.249  -2.178  -0.880  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.886   0.691   1.889  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.240   0.118   2.028  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.734  -0.538   1.120  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.928   0.316   3.321  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.284   0.016   3.528  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.073  -0.387   2.477  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.233  -1.806   2.483  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.880   0.230   4.787  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.218  -0.055   4.884  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.886   0.325   6.079  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.095   0.704   5.840  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.743   0.990   5.635  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.166   0.807   4.378  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.837   1.130   4.284  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.255   1.155   3.040  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.049   1.666   2.960  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.638   2.147   4.107  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.520   1.169   4.657  0.00  0.00           C+0
HETATM   45  H   UNK     0       2.947   3.306  -0.097  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.515   3.144   0.703  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.800   1.714  -0.049  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.528   1.403  -0.400  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.269  -1.393  -0.397  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.914  -1.933  -2.251  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.971   0.053  -3.342  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.914  -1.385  -4.358  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.441   1.720  -3.655  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.739   2.487  -2.933  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.169   1.779  -3.663  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.711   2.832  -5.836  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.684   5.037  -5.173  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.763   4.101  -4.546  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.157   4.500  -6.793  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.662   1.855  -6.638  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.883   1.817  -6.139  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.240  -1.581  -4.430  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.173  -3.813  -4.617  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.293  -3.433  -2.002  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.506  -3.498  -2.721  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.976  -0.905  -2.455  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.539  -1.473  -0.249  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.670  -2.096   1.522  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.921  -2.119   3.274  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.275  -2.326   2.590  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.951   0.107   5.950  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.528  -0.262   6.932  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.786   1.399   6.267  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.504   0.868   6.832  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.141   1.368   6.459  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.372   0.979   3.996  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.991   0.233   4.871  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.908   1.561   5.602  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    4    2   42                                                  
CONECT    4    5    3   48                                                  
CONECT    5    4   27    6                                                  
CONECT    6    5    7                                                       
CONECT    7   25    8    6   49                                             
CONECT    8    9    7                                                       
CONECT    9   21    8   10   50                                             
CONECT   10   11    9   51   52                                             
CONECT   11   10   12                                                       
CONECT   12   19   13   11   53                                             
CONECT   13   14   12                                                       
CONECT   14   15   13   54   55                                             
CONECT   15   17   14   16   56                                             
CONECT   16   15   57                                                       
CONECT   17   19   15   18   58                                             
CONECT   18   17   59                                                       
CONECT   19   12   17   20   60                                             
CONECT   20   19   61                                                       
CONECT   21   23    9   22   62                                             
CONECT   22   21   63                                                       
CONECT   23   25   21   24   64                                             
CONECT   24   23   65                                                       
CONECT   25    7   23   26   66                                             
CONECT   26   25   67                                                       
CONECT   27   41    5   28                                                  
CONECT   28   29   27   30                                                  
CONECT   29   28                                                            
CONECT   30   39   31   28                                                  
CONECT   31   30   34   32                                                  
CONECT   32   33   31                                                       
CONECT   33   32   68   69   70                                             
CONECT   34   31   37   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   71   72   73                                             
CONECT   37   34   38   74                                                  
CONECT   38   37   39   75                                                  
CONECT   39   30   38   40                                                  
CONECT   40   41   39                                                       
CONECT   41   27   40   42                                                  
CONECT   42   43   41    3                                                  
CONECT   43   44   42                                                       
CONECT   44   43   76   77   78                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   44                                                            
CONECT   77   44                                                            
CONECT   78   44                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    3.5697    2.6324    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    2.3380    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    1.7764    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.3166    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.7541    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    0.3709   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.7568   -1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7227   -0.2763   -2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.2923   -2.9092 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2925   -0.6152   -3.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.1246   -4.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.2905   -4.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3958    0.9668   -4.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1068   -3.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    3.1910   -4.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8362    4.3590   -4.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    3.5523   -5.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2333    4.4587   -6.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    2.2965   -5.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4195    2.6659   -5.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -2.1477   -3.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9115   -3.2628   -4.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -2.6823   -2.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7821   -3.3874   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.5572   -1.8244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2493   -2.1779   -0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.6908    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    0.1179    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -0.5380    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    0.3159    3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843    0.0159    3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2175   -0.0553    4.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2549    1.1546    3.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5202    1.1686    4.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    3.3064   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    3.1443    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7138   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    1.4032   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -1.3931   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.9333   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4411    1.7205   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.4868   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.7794   -3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    2.8315   -5.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    5.0368   -5.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8832    1.8170   -6.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.5810   -4.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -3.8128   -4.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -3.4334   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -3.4981   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -0.9050   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.4729   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.0963    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -2.1187    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -2.3263    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9508    0.1073    5.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283   -0.2617    6.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862    1.3990    6.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    0.8678    6.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    1.3683    6.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9912    0.2332    4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    1.5611    5.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₁₆

Average Mass

626.5640 Da

Monoisotopic Mass

626.18469 Da

IUPAC Name

1,2,5,6-tetramethoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one

Traditional Name

1,2,5,6-tetramethoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}xanthen-9-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C4C(=O)C5=C(OC4=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3[H])C([H])=C([H])C(OC([H])([H])[H])=C5OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C28H34O16/c1-36-12-6-5-11-16(24(12)38-3)20(32)17-13(7-14(37-2)25(39-4)26(17)42-11)43-28-23(35)21(33)19(31)15(44-28)9-41-27-22(34)18(30)10(29)8-40-27/h5-7,10,15,18-19,21-23,27-31,33-35H,8-9H2,1-4H3/t10-,15-,18+,19-,21+,22-,23-,27+,28-/m1/s1

InChI Key

CILQFZIBQRFPNJ-OZVCLTGPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Swertia kouitchensis	JEOL database	Wan, L. -S., et al, J. Nat. Prod. 76, 1238 (2013)

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

Phenolic glycoside
Xanthone
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Oxacycle
Ether
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.04	ALOGPS
logP	-1.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	143.25 m³·mol⁻¹	ChemAxon
Polarizability	61.81 Å³	ChemAxon
Number of Rings	5	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

30819951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71747858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wan, L. -S., et al. (2013). Wan, L. -S., et al, J. Nat. Prod. 76, 1238 (2013). J. Nat. Prod..

Showing NP-Card for kouitchenside B (NP0043491)

MOL for NP0043491 (kouitchenside B)

3D MOL for NP0043491 (kouitchenside B)

3D SDF for NP0043491 (kouitchenside B)

3D-SDF for NP0043491 (kouitchenside B)

PDB for NP0043491 (kouitchenside B)

3D PDB for NP0043491 (kouitchenside B)

SMILES for NP0043491 (kouitchenside B)

INCHI for NP0043491 (kouitchenside B)

Structure for NP0043491 (kouitchenside B)

3D Structure for NP0043491 (kouitchenside B)