NP-MRD: Showing NP-Card for kouitchenside F (NP0043496)

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Record Information

Version

2.0

Created at

2021-06-21 00:53:27 UTC

Updated at

2021-06-30 00:19:12 UTC

NP-MRD ID

NP0043496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kouitchenside F

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102533D          

 72 76  0  0  0  0            999 V2000
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   -1.0928   -5.7780   -3.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
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 28 61  1  0
 29 62  1  1
 30 63  1  0
 24 56  1  0
 24 57  1  0
 17 51  1  6
 31 64  1  1
 32 65  1  0
 33 66  1  6
 34 67  1  0
 35 68  1  1
 36 69  1  0
 20 53  1  0
 20 54  1  0
 19 52  1  6
 14 50  1  0
  5 47  1  0
  4 46  1  0
 13 49  1  0
  7 48  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
M  END


  Mrv1652306212102533D          

 72 76  0  0  0  0            999 V2000
   -1.1815   -6.8092   -4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -5.7780   -3.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -5.8751   -2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -6.8835   -2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -6.8884   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.8874   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -5.9567    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -4.8758   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -3.8019    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -3.7665    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.7673    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -1.7201    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.5758    2.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -0.7594    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -0.8257    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    0.1327    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.1407   -0.6982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1243    2.2553   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    3.3156   -0.9908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0479    4.4202   -0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2055    3.9863    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    3.6985   -0.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0970    2.3470   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    1.3851   -0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6502    1.5162    0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6650    1.1447   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    2.9591    1.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0937    3.2355    2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    3.9552   -0.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6049    3.8427   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    3.8717   -1.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8742    4.9019   -2.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    2.7414   -2.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1715    3.2463   -2.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.5646   -1.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7320    0.5008   -2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -1.8684   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -1.8384   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.2939   -2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -2.8579   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -3.9014   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -4.8652   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -6.8276   -4.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -6.5898   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -7.7833   -3.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -7.6817   -2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -7.6739   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -5.1992    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -2.3346    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.0460    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046    0.7441   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    2.9169   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    5.2902   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    4.7635    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    4.3475   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.3991   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.4864    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.8143    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.0802    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    3.0610    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.4799    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    4.9760    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    2.9128   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    4.3098   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    5.0571   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    2.4159   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    2.4520   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.8418   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -0.3142   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.0287   -3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -3.3700   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -1.7976   -3.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 15 14  2  0  0  0  0
 22 29  1  0  0  0  0
 14 12  1  0  0  0  0
 12 11  2  0  0  0  0
 29 27  1  0  0  0  0
 40 37  2  0  0  0  0
 37 15  1  0  0  0  0
 40 11  1  0  0  0  0
 27 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 40 41  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
 42 41  1  0  0  0  0
 25 26  1  0  0  0  0
 42  8  2  0  0  0  0
 27 28  1  0  0  0  0
  8  6  1  0  0  0  0
 17 35  1  0  0  0  0
  6  5  2  0  0  0  0
 35 33  1  0  0  0  0
  5  4  1  0  0  0  0
 33 31  1  0  0  0  0
  4  3  2  0  0  0  0
  3 42  1  0  0  0  0
 31 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 18  1  0  0  0  0
 12 13  1  0  0  0  0
 18 17  1  0  0  0  0
 15 16  1  0  0  0  0
 31 32  1  0  0  0  0
  6  7  1  0  0  0  0
 33 34  1  0  0  0  0
  3  2  1  0  0  0  0
 35 36  1  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
 20 21  1  0  0  0  0
 38 39  1  0  0  0  0
 22 21  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
 22 55  1  6  0  0  0
 25 58  1  1  0  0  0
 26 59  1  0  0  0  0
 27 60  1  1  0  0  0
 28 61  1  0  0  0  0
 29 62  1  1  0  0  0
 30 63  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 17 51  1  6  0  0  0
 31 64  1  1  0  0  0
 32 65  1  0  0  0  0
 33 66  1  6  0  0  0
 34 67  1  0  0  0  0
 35 68  1  1  0  0  0
 36 69  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 19 52  1  6  0  0  0
 14 50  1  0  0  0  0
  5 47  1  0  0  0  0
  4 46  1  0  0  0  0
 13 49  1  0  0  0  0
  7 48  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(OC([H])([H])[H])C2=C1C(=O)C1=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(OC([H])([H])[H])=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O16/c1-36-11-4-3-8(27)14-18(32)15-9(28)5-12(23(37-2)24(15)42-22(11)14)40-26-21(35)19(33)17(31)13(41-26)7-39-25-20(34)16(30)10(29)6-38-25/h3-5,10,13,16-17,19-21,25-31,33-35H,6-7H2,1-2H3/t10-,13-,16+,17-,19+,20-,21-,25+,26-/m1/s1

> <INCHI_KEY>
SYNXLCZQPRIZPZ-OOMXKHFZSA-N

> <FORMULA>
C26H30O16

> <MOLECULAR_WEIGHT>
598.51

> <EXACT_MASS>
598.153384886

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.16774245810298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,8-dihydroxy-4,5-dimethoxy-3-{[(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>
-0.52

> <JCHEM_LOGP>
-0.3749670729999992

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.154615603127084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.49979998664312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
134.28060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-4,5-dimethoxy-3-{[(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

 72 76  0  0  0  0  0  0  0  0999 V2000
   -1.1815   -6.8092   -4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -5.7780   -3.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -5.8751   -2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -6.8835   -2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -6.8884   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.8874   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -5.9567    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -4.8758   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -3.8019    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -3.7665    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.7673    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -1.7201    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.5758    2.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -0.7594    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -0.8257    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    0.1327    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.1407   -0.6982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1243    2.2553   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    3.3156   -0.9908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0479    4.4202   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    3.9863    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    3.6985   -0.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0970    2.3470   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    1.3851   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    1.5162    0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6650    1.1447   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    2.9591    1.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0937    3.2355    2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    3.9552   -0.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6049    3.8427   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    3.8717   -1.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8742    4.9019   -2.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    2.7414   -2.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1715    3.2463   -2.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.5646   -1.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7320    0.5008   -2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -1.8684   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -1.8384   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.2939   -2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -2.8579   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -3.9014   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -4.8652   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -6.8276   -4.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -6.5898   -4.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -7.7833   -3.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -7.6817   -2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -7.6739   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -5.1992    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -2.3346    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.0460    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046    0.7441   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    2.9169   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    5.2902   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    4.7635    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    4.3475   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.3991   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.4864    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.8143    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.0802    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    3.0610    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.4799    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    4.9760    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    2.9128   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    4.3098   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    5.0571   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    2.4159   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    2.4520   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.8418   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -0.3142   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.0287   -3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -3.3700   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -1.7976   -3.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 15 14  2  0
 22 29  1  0
 14 12  1  0
 12 11  2  0
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 11  9  1  0
  9  8  1  0
 42 41  1  0
 25 26  1  0
 42  8  2  0
 27 28  1  0
  8  6  1  0
 17 35  1  0
  6  5  2  0
 35 33  1  0
  5  4  1  0
 33 31  1  0
  4  3  2  0
  3 42  1  0
 31 19  1  0
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 12 13  1  0
 18 17  1  0
 15 16  1  0
 31 32  1  0
  6  7  1  0
 33 34  1  0
  3  2  1  0
 35 36  1  0
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 20 21  1  0
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  5 47  1  0
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 13 49  1  0
  7 48  1  0
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  1 44  1  0
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 39 70  1  0
 39 71  1  0
 39 72  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      -1.182  -6.809  -4.173  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.093  -5.778  -3.198  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.092  -5.875  -2.265  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.878  -6.883  -2.237  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.863  -6.888  -1.244  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.883  -5.887  -0.280  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.876  -5.957   0.658  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.920  -4.876  -0.303  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.912  -3.802   0.693  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.750  -3.767   1.591  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.124  -2.767   0.583  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.193  -1.720   1.510  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.691  -1.576   2.544  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.188  -0.759   1.404  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.087  -0.826   0.344  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.066   0.133   0.285  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.761   1.141  -0.698  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.124   2.255  -0.065  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.828   3.316  -0.991  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.048   4.420  -0.256  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.206   3.986   0.294  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.199   3.699  -0.695  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.097   2.347  -1.156  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.284   1.385  -0.109  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.650   1.516   0.569  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.665   1.145  -0.377  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.885   2.959   1.042  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.094   3.236   2.202  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.600   3.955  -0.097  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.605   3.843  -1.117  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.134   3.872  -1.576  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.874   4.902  -2.532  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.905   2.741  -2.259  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.172   3.246  -2.713  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.111   1.565  -1.310  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.732   0.501  -2.052  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.035  -1.868  -0.599  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.026  -1.838  -1.551  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.675  -2.294  -2.855  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.047  -2.858  -0.465  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.044  -3.901  -1.357  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.065  -4.865  -1.286  0.00  0.00           C+0
HETATM   43  H   UNK     0      -0.290  -6.828  -4.809  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.042  -6.590  -4.813  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.355  -7.783  -3.704  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.900  -7.682  -2.972  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.615  -7.674  -1.224  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.769  -5.199   1.275  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.316  -2.335   2.527  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.256   0.046   2.131  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.105   0.744  -1.486  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.205   2.917  -1.799  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.871   5.290  -0.898  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.639   4.763   0.601  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.073   4.348  -1.570  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.194   0.399  -0.577  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.476   1.486   0.621  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.699   0.814   1.409  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.503   1.080   0.118  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.935   3.061   1.339  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.192   3.480   1.903  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.638   4.976   0.300  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.573   2.913  -1.430  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.755   4.310  -0.785  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.732   5.057  -2.980  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.378   2.416  -3.165  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.684   2.452  -2.970  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.819   1.842  -0.518  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.604  -0.314  -1.521  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.647  -2.029  -3.127  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.848  -3.370  -2.941  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.341  -1.798  -3.567  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    4   42    2                                                  
CONECT    4    5    3   46                                                  
CONECT    5    6    4   47                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   48                                                       
CONECT    8    9   42    6                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   40    9                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   49                                                       
CONECT   14   15   12   50                                                  
CONECT   15   14   37   16                                                  
CONECT   16   15   17                                                       
CONECT   17   35   18   16   51                                             
CONECT   18   19   17                                                       
CONECT   19   31   18   20   52                                             
CONECT   20   21   19   53   54                                             
CONECT   21   20   22                                                       
CONECT   22   29   23   21   55                                             
CONECT   23   24   22                                                       
CONECT   24   25   23   56   57                                             
CONECT   25   27   24   26   58                                             
CONECT   26   25   59                                                       
CONECT   27   29   25   28   60                                             
CONECT   28   27   61                                                       
CONECT   29   30   22   27   62                                             
CONECT   30   29   63                                                       
CONECT   31   33   19   32   64                                             
CONECT   32   31   65                                                       
CONECT   33   35   31   34   66                                             
CONECT   34   33   67                                                       
CONECT   35   17   33   36   68                                             
CONECT   36   35   69                                                       
CONECT   37   40   15   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   70   71   72                                             
CONECT   40   37   11   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41    8    3                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   39                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
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    0.8781   -6.8835   -2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -6.8884   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.8874   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -5.9567    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9117   -3.8019    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -3.7665    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.7673    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -1.7201    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.5758    2.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -0.7594    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -0.8257    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6049    3.8427   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    3.8717   -1.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8742    4.9019   -2.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7320    0.5008   -2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0258   -1.8384   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.2939   -2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -2.8579   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -3.9014   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2901   -6.8276   -4.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6987    0.8143    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.0802    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    3.0610    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.4799    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    4.9760    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    2.9128   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    4.3098   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    5.0571   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    2.4159   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    2.4520   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.8418   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -0.3142   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.0287   -3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -3.3700   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -1.7976   -3.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 15 14  2  0
 22 29  1  0
 14 12  1  0
 12 11  2  0
 29 27  1  0
 40 37  2  0
 37 15  1  0
 40 11  1  0
 27 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 40 41  1  0
 11  9  1  0
  9  8  1  0
 42 41  1  0
 25 26  1  0
 42  8  2  0
 27 28  1  0
  8  6  1  0
 17 35  1  0
  6  5  2  0
 35 33  1  0
  5  4  1  0
 33 31  1  0
  4  3  2  0
  3 42  1  0
 31 19  1  0
  9 10  2  0
 19 18  1  0
 12 13  1  0
 18 17  1  0
 15 16  1  0
 31 32  1  0
  6  7  1  0
 33 34  1  0
  3  2  1  0
 35 36  1  0
  2  1  1  0
 37 38  1  0
 20 21  1  0
 38 39  1  0
 22 21  1  0
 19 20  1  0
 17 16  1  0
 22 55  1  6
 25 58  1  1
 26 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  1
 30 63  1  0
 24 56  1  0
 24 57  1  0
 17 51  1  6
 31 64  1  1
 32 65  1  0
 33 66  1  6
 34 67  1  0
 35 68  1  1
 36 69  1  0
 20 53  1  0
 20 54  1  0
 19 52  1  6
 14 50  1  0
  5 47  1  0
  4 46  1  0
 13 49  1  0
  7 48  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₆

Average Mass

598.5100 Da

Monoisotopic Mass

598.15338 Da

IUPAC Name

1,8-dihydroxy-4,5-dimethoxy-3-{[(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

1,8-dihydroxy-4,5-dimethoxy-3-{[(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]OC1=C([H])C([H])=C(OC([H])([H])[H])C2=C1C(=O)C1=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(OC([H])([H])[H])=C1O2

InChI Identifier

InChI=1S/C26H30O16/c1-36-11-4-3-8(27)14-18(32)15-9(28)5-12(23(37-2)24(15)42-22(11)14)40-26-21(35)19(33)17(31)13(41-26)7-39-25-20(34)16(30)10(29)6-38-25/h3-5,10,13,16-17,19-21,25-31,33-35H,6-7H2,1-2H3/t10-,13-,16+,17-,19+,20-,21-,25+,26-/m1/s1

InChI Key

SYNXLCZQPRIZPZ-OOMXKHFZSA-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
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Polyol
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	-0.52	ALOGPS
logP	-0.37	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.28 m³·mol⁻¹	ChemAxon
Polarizability	56.17 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

30819955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745142

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 F (NP0043496)

MOL for NP0043496 (kouitchenside F)

3D MOL for NP0043496 (kouitchenside F)

3D SDF for NP0043496 (kouitchenside F)

3D-SDF for NP0043496 (kouitchenside F)

PDB for NP0043496 (kouitchenside F)

3D PDB for NP0043496 (kouitchenside F)

SMILES for NP0043496 (kouitchenside F)

INCHI for NP0043496 (kouitchenside F)

Structure for NP0043496 (kouitchenside F)

3D Structure for NP0043496 (kouitchenside F)