NP-MRD: Showing NP-Card for polygalaxanthone IV (NP0028391)

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Record Information

Version

2.0

Created at

2021-06-19 20:17:34 UTC

Updated at

2021-06-29 23:55:09 UTC

NP-MRD ID

NP0028391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polygalaxanthone IV

Provided By

JEOL Database JEOL Logo

Description

polygalaxanthone IV is found in Polygala tenuifolia. polygalaxanthone IV was first documented in 2002 (Jiang, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122173D          

 74 78  0  0  0  0            999 V2000
    0.3560   -4.3305    9.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -4.4837    8.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -3.3611    7.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -2.0822    8.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -1.0235    7.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.2035    7.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.2343    5.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -0.1416    4.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    0.9979    5.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.4748    3.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    0.5136    2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.1741    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    1.0728    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4265   -0.0690   -6.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2805    1.3378   -5.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 56  1  0  0  0  0
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    0.3560   -4.3305    9.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -4.4837    8.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -3.3611    7.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1882   -0.1416    4.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    0.9979    5.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0
 19 20  1  0
  2  1  1  0
 20 21  1  0
 36 37  1  0
 17 16  1  0
 26 27  1  0
 37 72  1  0
 36 71  1  1
 30 63  1  6
 31 64  1  0
 31 65  1  0
 31 66  1  0
 28 62  1  1
 32 67  1  1
 33 68  1  0
 34 69  1  6
 35 70  1  0
 26 61  1  6
 19 53  1  1
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 20 55  1  0
 17 52  1  1
 22 57  1  6
 23 58  1  0
 24 59  1  1
 25 60  1  0
 38 73  1  0
 11 48  1  0
 42 74  1  0
  4 46  1  0
  6 47  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 21 56  1  0
M  END


  Mrv1652306192122173D          

 74 78  0  0  0  0            999 V2000
    0.3560   -4.3305    9.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -4.4837    8.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -3.3611    7.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -2.0822    8.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -1.0235    7.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.2035    7.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.2343    5.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -0.1416    4.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    0.9979    5.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.4748    3.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    0.5136    2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.1741    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    1.0728    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    2.4136    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -1.1647    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.4473   -0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -2.6156   -1.0177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3770   -3.7592   -0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -4.9493   -1.3696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6757   -6.1521   -0.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0532   -7.3872   -1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -4.8071   -2.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0951   -5.9783   -3.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -3.5873   -3.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1675   -3.4459   -4.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -2.3273   -2.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6578   -1.2821   -2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -0.2553   -3.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3593   -0.7597   -4.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    0.1769   -5.8800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5932   -0.0709   -6.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.6478   -5.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3116    2.4379   -6.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    1.7268   -4.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7297    3.1050   -4.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.9214   -3.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7950    1.8104   -2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.1398    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -1.7938    3.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -2.8069    4.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -2.5071    5.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -3.5670    6.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.6465   10.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -5.3102   10.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -4.0011    9.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -1.8749    9.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    0.8491    6.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    1.5292    2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    2.9495   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    2.4511    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    2.9174    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -2.7783   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -5.1136   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -6.0996   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -6.1542    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -7.2857   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -4.6819   -3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -5.7146   -4.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -3.7734   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -2.5405   -4.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.0121   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    0.0722   -3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -0.0690   -6.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.5668   -6.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    0.1172   -5.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -1.1180   -6.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.0811   -4.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    3.2460   -6.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.3378   -5.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    3.2399   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    0.5693   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    1.2529   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -3.1651    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -4.5640    5.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
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 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
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 15 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 32 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 10  8  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  2  0  0  0  0
 28 36  1  0  0  0  0
 28 27  1  0  0  0  0
 30 31  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
  7  5  1  0  0  0  0
 41 42  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 22 19  1  0  0  0  0
  8  9  2  0  0  0  0
 19 18  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
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 13 14  1  0  0  0  0
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  2  1  1  0  0  0  0
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 17 16  1  0  0  0  0
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 25 60  1  0  0  0  0
 38 73  1  0  0  0  0
 11 48  1  0  0  0  0
 42 74  1  0  0  0  0
  4 46  1  0  0  0  0
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 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  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
 21 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028391

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c1-9-19(30)22(33)24(35)26(38-9)42-25-23(34)21(32)17(8-28)41-27(25)40-15-7-13-11(6-14(15)37-3)20(31)18-12(29)4-10(36-2)5-16(18)39-13/h4-7,9,17,19,21-30,32-35H,8H2,1-3H3/t9-,17-,19-,21-,22+,23+,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
LCUUDEGZJCYIRC-IYOOIQNYSA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.538

> <EXACT_MASS>
596.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
59.69777760806611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-3,7-dimethoxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.304826726666666

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.100215772871497

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.336122309390381

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092580525588

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
136.71850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-3,7-dimethoxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
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    0.0411   -4.4837    8.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -3.3611    7.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -2.0822    8.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -1.0235    7.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.2035    7.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.2343    5.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -0.1416    4.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    0.9979    5.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.4748    3.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    0.5136    2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.1741    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    1.0728    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1715   -1.4473   -0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6757   -6.1521   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -7.3872   -1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -4.8071   -2.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0951   -5.9783   -3.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -3.5873   -3.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1675   -3.4459   -4.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5932   -0.0709   -6.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.6478   -5.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3116    2.4379   -6.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7297    3.1050   -4.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.9214   -3.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7950    1.8104   -2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.1398    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -1.7938    3.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -2.8069    4.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -2.5071    5.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -3.5670    6.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.6465   10.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -5.3102   10.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -4.0011    9.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.356  -4.330   9.783  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.041  -4.484   8.404  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.109  -3.361   7.625  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.461  -2.082   8.060  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.489  -1.024   7.153  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.842   0.204   7.648  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.168  -1.234   5.809  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.188  -0.142   4.829  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.489   0.998   5.168  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.166  -0.475   3.444  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.177   0.514   2.454  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.525   0.174   1.144  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.548   1.073   0.106  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.878   2.414   0.470  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.818  -1.165   0.830  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.172  -1.447  -0.465  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.539  -2.616  -1.018  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.377  -3.759  -0.825  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.799  -4.949  -1.370  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.676  -6.152  -0.995  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.053  -7.387  -1.331  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.674  -4.807  -2.891  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.095  -5.978  -3.478  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.186  -3.587  -3.231  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.168  -3.446  -4.661  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.329  -2.327  -2.522  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.658  -1.282  -2.644  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.287  -0.255  -3.564  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.359  -0.760  -4.892  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.112   0.177  -5.880  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.593  -0.071  -6.148  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.166   1.648  -5.512  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.312   2.438  -6.694  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.438   1.727  -4.667  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.730   3.105  -4.384  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.272   0.921  -3.371  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.795   1.810  -2.339  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.824  -2.140   1.834  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.492  -1.794   3.143  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.512  -2.807   4.070  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.183  -2.507   5.370  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.211  -3.567   6.279  0.00  0.00           C+0
HETATM   43  H   UNK     0      -0.344  -3.647  10.274  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.254  -5.310  10.259  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.392  -4.001   9.917  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.717  -1.875   9.094  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.819   0.849   6.905  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.097   1.529   2.724  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.150   2.950  -0.445  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.739   2.451   1.146  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.010   2.917   0.906  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.439  -2.778  -0.541  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.194  -5.114  -0.930  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.650  -6.100  -1.494  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.873  -6.154   0.082  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.690  -7.286  -2.237  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.667  -4.682  -3.341  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.122  -5.715  -4.398  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.234  -3.773  -2.966  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.491  -2.541  -4.863  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.280  -2.012  -2.971  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.734   0.072  -3.328  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.427  -0.069  -6.804  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.963   0.567  -6.956  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.196   0.117  -5.253  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.760  -1.118  -6.423  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.671   2.081  -4.951  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.786   3.246  -6.407  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.281   1.338  -5.251  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.437   3.240  -3.456  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.255   0.569  -3.037  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.607   1.253  -1.553  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.108  -3.165   1.614  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.485  -4.564   5.940  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3   42    4    2                                                  
CONECT    4    3    5   46                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   47                                                       
CONECT    7    8   41    5                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11   39    8                                                  
CONECT   11   12   10   48                                                  
CONECT   12   15   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   49   50   51                                             
CONECT   15   12   38   16                                                  
CONECT   16   15   17                                                       
CONECT   17   18   26   16   52                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   53                                             
CONECT   20   19   21   54   55                                             
CONECT   21   20   56                                                       
CONECT   22   23   24   19   57                                             
CONECT   23   22   58                                                       
CONECT   24   25   26   22   59                                             
CONECT   25   24   60                                                       
CONECT   26   24   17   27   61                                             
CONECT   27   28   26                                                       
CONECT   28   29   36   27   62                                             
CONECT   29   30   28                                                       
CONECT   30   32   29   31   63                                             
CONECT   31   30   64   65   66                                             
CONECT   32   33   34   30   67                                             
CONECT   33   32   68                                                       
CONECT   34   35   36   32   69                                             
CONECT   35   34   70                                                       
CONECT   36   34   28   37   71                                             
CONECT   37   36   72                                                       
CONECT   38   15   39   73                                                  
CONECT   39   38   10   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    7   42                                                  
CONECT   42   41    3   74                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   42                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
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    1.2344   -3.7734   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -2.5405   -4.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4265   -0.0690   -6.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.5668   -6.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    0.1172   -5.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -1.1180   -6.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.0811   -4.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    3.2460   -6.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.3378   -5.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2545    0.5693   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    1.2529   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -3.1651    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -4.5640    5.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₅

Average Mass

596.5380 Da

Monoisotopic Mass

596.17412 Da

IUPAC Name

6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-3,7-dimethoxy-9H-xanthen-9-one

Traditional Name

6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-3,7-dimethoxyxanthen-9-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H32O15/c1-9-19(30)22(33)24(35)26(38-9)42-25-23(34)21(32)17(8-28)41-27(25)40-15-7-13-11(6-14(15)37-3)20(31)18-12(29)4-10(36-2)5-16(18)39-13/h4-7,9,17,19,21-30,32-35H,8H2,1-3H3/t9-,17-,19-,21-,22+,23+,24+,25-,26-,27-/m0/s1

InChI Key

LCUUDEGZJCYIRC-IYOOIQNYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Polygala tenuifolia	JEOL database	Jiang, Y., et al, Phytochemistry 60, 813 (2002)

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	-0.15	ALOGPS
logP	-0.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.72 m³·mol⁻¹	ChemAxon
Polarizability	59.7 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

Not Available

References

General References

Jiang, Y., et al. (2002). Jiang, Y., et al, Phytochemistry 60, 813 (2002). Phytochem..

Showing NP-Card for polygalaxanthone IV (NP0028391)

MOL for NP0028391 (polygalaxanthone IV)

3D MOL for NP0028391 (polygalaxanthone IV)

3D SDF for NP0028391 (polygalaxanthone IV)

3D-SDF for NP0028391 (polygalaxanthone IV)

PDB for NP0028391 (polygalaxanthone IV)

3D PDB for NP0028391 (polygalaxanthone IV)

SMILES for NP0028391 (polygalaxanthone IV)

INCHI for NP0028391 (polygalaxanthone IV)

Structure for NP0028391 (polygalaxanthone IV)

3D Structure for NP0028391 (polygalaxanthone IV)