NP-MRD: Showing NP-Card for quercusnin A (NP0042827)

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Record Information

Version

1.0

Created at

2021-06-21 00:23:51 UTC

Updated at

2021-06-30 00:18:09 UTC

NP-MRD ID

NP0042827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

quercusnin A

Provided By

JEOL Database JEOL Logo

Description

quercusnin A is found in Quercus crispula. It was first documented in 2014 (Omar, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102233D          

 82 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -0.9248   -4.3502   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.7918    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -1.5934    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -0.0443   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -3.0356   -3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -2.9938   -6.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    0.0435   -6.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    2.2406   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    3.9131   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    5.4868   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369    3.5699   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1880    0.9752   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 33  1  0
 18 17  1  0
 33 35  1  0
 28 18  1  0
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 17  9  2  0
 37  5  1  0
 18 19  1  0
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 45 47  1  0
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 11 13  1  0
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 13 15  2  0
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 17 15  1  0
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 51  2  1  0
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 22 23  2  0
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  3  2  1  0
 13 14  1  0
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  5  6  1  0
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 29 25  1  0
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 53 54  1  0
 23 24  1  0
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 48 78  1  0
 58 82  1  0
 56 81  1  0
 54 80  1  0
M  END


  Mrv1652306212102233D          

 82 89  0  0  0  0            999 V2000
   -2.2168    1.2408   -4.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    1.6263   -3.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.4468   -2.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.4532   -2.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3138   -0.5233   -1.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3863    0.1057   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.0004   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.5484   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.6622    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    2.0061    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.7178    2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    4.0148    2.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    2.1083    3.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    2.7954    4.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    0.7859    3.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.2472    4.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.0163    2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -1.4065    1.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8107   -1.4467    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -2.5235    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -2.8867   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -3.1639    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -4.2673   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -4.5942    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -3.8733    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -2.8563    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -2.2043    2.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -2.4735    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -4.3593    0.7707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2884   -5.6272    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -5.7071   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -6.5536   -1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -3.4933   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8364   -3.4521   -1.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8526   -2.1588    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -0.9222   -0.6391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5918   -1.2304   -1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -0.9404   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.6723   -0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -0.8795   -2.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -2.0924   -3.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -2.0751   -4.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439   -3.2488   -5.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -0.8756   -5.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3643   -0.8981   -6.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    0.3329   -4.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    1.4548   -5.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    0.3670   -3.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716    1.6450   -2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7729    4.1505   -0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    2.3108   -2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1629    1.8550   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.9840   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2496   -1.4027   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    2.4759    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    4.3110    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    3.6868    4.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.9777    4.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -1.7693    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -4.8159   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -2.7250    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -4.5587    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -4.0196   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -4.3502   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.7918    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -1.5934    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -0.0443   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -3.0356   -3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -2.9938   -6.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    0.0435   -6.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    2.2406   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    3.9131   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    5.4868   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369    3.5699   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1880    0.9752   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 33  1  0  0  0  0
 18 17  1  0  0  0  0
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 17  9  2  0  0  0  0
 37  5  1  0  0  0  0
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 49 50  1  0  0  0  0
 26 27  1  0  0  0  0
 41 39  1  0  0  0  0
 51  2  1  0  0  0  0
 15 16  1  0  0  0  0
 39 38  1  0  0  0  0
 37 38  1  0  0  0  0
 22 23  2  0  0  0  0
 39 40  2  0  0  0  0
  3  2  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  2  0  0  0  0
  5  6  1  0  0  0  0
 24 31  1  0  0  0  0
 33 34  1  0  0  0  0
 11 12  1  0  0  0  0
 35 36  1  0  0  0  0
 31 30  1  0  0  0  0
 43 44  1  0  0  0  0
  9  7  1  0  0  0  0
 45 46  1  0  0  0  0
 30 29  1  0  0  0  0
 47 48  1  0  0  0  0
  7  6  1  0  0  0  0
 57 58  1  0  0  0  0
 29 25  1  0  0  0  0
 55 56  1  0  0  0  0
  7  8  2  0  0  0  0
 53 54  1  0  0  0  0
 23 24  1  0  0  0  0
 35 72  1  1  0  0  0
 23 67  1  0  0  0  0
 18 66  1  1  0  0  0
 29 69  1  1  0  0  0
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 27 68  1  0  0  0  0
 16 65  1  0  0  0  0
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 12 63  1  0  0  0  0
 33 70  1  6  0  0  0
 37 74  1  1  0  0  0
  5 61  1  6  0  0  0
  4 59  1  0  0  0  0
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 42 75  1  0  0  0  0
 52 79  1  0  0  0  0
 34 71  1  0  0  0  0
 36 73  1  0  0  0  0
 44 76  1  0  0  0  0
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 48 78  1  0  0  0  0
 58 82  1  0  0  0  0
 56 81  1  0  0  0  0
 54 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1O[H])[C@]1([H])OC(=O)C3=C([H])C4=C(C(O[H])=C13)[C@]([H])(OC4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)OC([H])([H])[C@@]1([H])OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2/t14-,27+,28-,29-,30-,31+/m1/s1

> <INCHI_KEY>
PTEZCLBSJBUWFI-DVGSXXOXSA-N

> <FORMULA>
C36H24O22

> <MOLECULAR_WEIGHT>
808.566

> <EXACT_MASS>
808.075922413

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
71.847492845958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-3,12,15,30,35-pentaoxaoctacyclo[35.3.1.0^{4,40}.0^{5,10}.0^{13,31}.0^{17,22}.0^{23,28}.0^{34,38}]hentetraconta-1(41),5(10),6,8,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.266199883333333

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.431582504318303

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.693764967901946

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053695895771033

> <JCHEM_POLAR_SURFACE_AREA>
374.26000000000005

> <JCHEM_REFRACTIVITY>
183.60830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-3,12,15,30,35-pentaoxaoctacyclo[35.3.1.0^{4,40}.0^{5,10}.0^{13,31}.0^{17,22}.0^{23,28}.0^{34,38}]hentetraconta-1(41),5(10),6,8,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 89  0  0  0  0  0  0  0  0999 V2000
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   -1.3913    1.4468   -2.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.4532   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.5233   -1.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3863    0.1057   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.0004   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.5484   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.6622    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    2.0061    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.7178    2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2863    5.2458   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    3.5098   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729    4.1505   -0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    2.3108   -2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1629    1.8550   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5780   -0.1154   -3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.4027   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3399    4.3110    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9051   -1.7693    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -4.8159   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -2.7250    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -4.5587    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -4.0196   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -4.3502   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.7918    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -1.5934    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -0.0443   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -3.0356   -3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -2.9938   -6.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    0.0435   -6.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    2.2406   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    3.9131   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    5.4868   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369    3.5699   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1880    0.9752   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54 80  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  O   UNK     0      -2.217   1.241  -4.258  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.290   1.626  -3.107  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.391   1.447  -2.109  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.375   0.453  -2.354  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.314  -0.523  -1.163  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.386   0.106  -0.056  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.740  -0.000  -0.054  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.429  -0.548  -0.893  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.251   0.662   1.165  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.845   2.006   1.346  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.285   2.718   2.450  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.925   4.015   2.677  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.124   2.108   3.365  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.574   2.795   4.461  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.528   0.786   3.190  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.360   0.247   4.137  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.105   0.016   2.091  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.614  -1.407   1.993  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.811  -1.447   1.178  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.819  -2.523   0.340  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.733  -2.887  -0.372  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.517  -3.164   0.462  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.040  -4.267  -0.223  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.723  -4.594   0.045  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.915  -3.873   0.920  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.465  -2.856   1.683  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.799  -2.204   2.667  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.765  -2.474   1.404  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.486  -4.359   0.771  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.288  -5.627   0.082  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.952  -5.707  -0.492  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.330  -6.554  -1.273  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.390  -3.493  -0.160  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.836  -3.452  -1.483  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.663  -2.076   0.395  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.853  -2.159   1.203  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.724  -0.922  -0.639  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.592  -1.230  -1.749  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.898  -0.940  -1.566  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.446  -0.672  -0.512  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.540  -0.880  -2.887  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.728  -2.092  -3.567  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.345  -2.075  -4.805  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.544  -3.249  -5.468  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.758  -0.876  -5.366  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.364  -0.898  -6.593  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.558   0.333  -4.696  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.000   1.455  -5.353  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.953   0.367  -3.427  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.772   1.645  -2.693  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.496   2.253  -2.529  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.331   3.459  -1.827  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.440   4.076  -1.278  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.286   5.246  -0.596  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.698   3.510  -1.421  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.773   4.151  -0.865  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.869   2.311  -2.115  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.163   1.855  -2.183  0.00  0.00           O+0
HETATM   59  H   UNK     0       0.574   0.984  -2.478  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.578  -0.115  -3.269  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.250  -1.403  -1.485  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.194   2.476   0.612  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.340   4.311   1.957  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.177   3.687   4.371  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.534   0.978   4.768  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.905  -1.769   2.987  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.647  -4.816  -0.934  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.036  -2.725   2.975  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.954  -4.559   1.740  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.348  -4.020  -0.265  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.925  -4.350  -1.860  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.899  -1.792   1.109  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.550  -1.593   0.805  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.126  -0.044  -0.111  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.401  -3.036  -3.138  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.960  -2.994  -6.318  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.536   0.044  -6.803  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.559   2.241  -4.981  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.351   3.913  -1.713  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.189   5.487  -0.300  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.537   3.570  -1.066  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.188   0.975  -2.600  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   51    3    1                                                  
CONECT    3    4    2                                                       
CONECT    4    5    3   59   60                                             
CONECT    5   37    4    6   61                                             
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   17   10    7                                                  
CONECT   10    9   11   62                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   63                                                       
CONECT   13   11   15   14                                                  
CONECT   14   13   64                                                       
CONECT   15   13   17   16                                                  
CONECT   16   15   65                                                       
CONECT   17   18    9   15                                                  
CONECT   18   17   28   19   66                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   28   23                                                  
CONECT   23   22   24   67                                                  
CONECT   24   25   31   23                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   68                                                       
CONECT   28   18   22   26                                                  
CONECT   29   33   30   25   69                                             
CONECT   30   31   29                                                       
CONECT   31   32   24   30                                                  
CONECT   32   31                                                            
CONECT   33   29   35   34   70                                             
CONECT   34   33   71                                                       
CONECT   35   33   37   36   72                                             
CONECT   36   35   73                                                       
CONECT   37   35    5   38   74                                             
CONECT   38   39   37                                                       
CONECT   39   41   38   40                                                  
CONECT   40   39                                                            
CONECT   41   49   42   39                                                  
CONECT   42   41   43   75                                                  
CONECT   43   42   45   44                                                  
CONECT   44   43   76                                                       
CONECT   45   47   43   46                                                  
CONECT   46   45   77                                                       
CONECT   47   45   49   48                                                  
CONECT   48   47   78                                                       
CONECT   49   47   41   50                                                  
CONECT   50   57   51   49                                                  
CONECT   51   52   50    2                                                  
CONECT   52   53   51   79                                                  
CONECT   53   55   52   54                                                  
CONECT   54   53   80                                                       
CONECT   55   57   53   56                                                  
CONECT   56   55   81                                                       
CONECT   57   50   55   58                                                  
CONECT   58   57   82                                                       
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62   10                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   23                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   42                                                            
CONECT   76   44                                                            
CONECT   77   46                                                            
CONECT   78   48                                                            
CONECT   79   52                                                            
CONECT   80   54                                                            
CONECT   81   56                                                            
CONECT   82   58                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  178    0
END

RDKit          3D

82 89  0  0  0  0  0  0  0  0999 V2000
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    1.8448    2.0061    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.7178    2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    4.0148    2.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0361   -2.7250    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54 80  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₄O₂₂

Average Mass

808.5660 Da

Monoisotopic Mass

808.07592 Da

IUPAC Name

(4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-3,12,15,30,35-pentaoxaoctacyclo[35.3.1.0^{4,40}.0^{5,10}.0^{13,31}.0^{17,22}.0^{23,28}.0^{34,38}]hentetraconta-1(41),5(10),6,8,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1O[H])[C@]1([H])OC(=O)C3=C([H])C4=C(C(O[H])=C13)[C@]([H])(OC4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)OC([H])([H])[C@@]1([H])OC2=O

InChI Identifier

InChI=1S/C36H24O22/c37-11-2-8-15(24(44)20(11)40)16-9(3-12(38)21(41)25(16)45)36(53)56-29-14(5-54-32(8)49)55-33(50)10-4-13(39)22(42)26(46)19(10)30-17-6(34(51)57-30)1-7-18(23(17)43)31(58-35(7)52)28(48)27(29)47/h1-4,14,27-31,37-48H,5H2/t14-,27+,28-,29-,30-,31+/m1/s1

InChI Key

PTEZCLBSJBUWFI-DVGSXXOXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-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
Quercus mongolica subsp. crispula	JEOL database	Omar, M., et al, Org. Lett. 16, 1378 (2014)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.39	ALOGPS
logP	1.27	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	374.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	183.61 m³·mol⁻¹	ChemAxon
Polarizability	71.85 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Omar, M., et al. (2014). Omar, M., et al, Org. Lett. 16, 1378 (2014). Org. Lett..

Showing NP-Card for quercusnin A (NP0042827)

MOL for NP0042827 (quercusnin A)

3D MOL for NP0042827 (quercusnin A)

3D SDF for NP0042827 (quercusnin A)

3D-SDF for NP0042827 (quercusnin A)

PDB for NP0042827 (quercusnin A)

3D PDB for NP0042827 (quercusnin A)

SMILES for NP0042827 (quercusnin A)

INCHI for NP0042827 (quercusnin A)

Structure for NP0042827 (quercusnin A)

3D Structure for NP0042827 (quercusnin A)