NP-MRD: Showing NP-Card for quercuside A (NP0038383)

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Record Information

Version

2.0

Created at

2021-06-20 21:05:23 UTC

Updated at

2021-06-30 00:11:08 UTC

NP-MRD ID

NP0038383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

quercuside A

Provided By

JEOL Database JEOL Logo

Description

quercuside A is found in Quercus incana. quercuside A was first documented in 2009 (Iftikhar, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123053D          

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M  END

     RDKit          3D

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   -4.0254    4.8154   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    7.4341    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    7.7250    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    6.1294    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -0.3948   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -1.2457   -4.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.2042   -5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -0.6235   -2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    0.2569   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.7831    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.2381    8.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -4.8313    9.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -7.2637    8.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 32  1  0
 46 47  2  0
 32 30  1  0
 47 11  1  0
 30 28  1  0
 11 12  2  0
 38 39  2  0
 12 13  1  0
 13 15  2  0
 28 22  1  0
 16 17  2  0
 39 40  1  0
 41 42  1  0
 11 10  1  0
 22 21  1  0
 13 14  1  0
 18 19  1  0
 40 41  2  0
 10  8  1  0
 21 20  1  0
  8  7  1  0
 41 43  1  0
  7  6  2  0
  6  5  1  0
 43 44  2  0
  8  9  2  0
 44 38  1  0
  5  4  1  0
 28 29  1  0
  4  3  2  0
 37 38  1  0
  3 50  1  0
 30 31  1  0
 50 49  2  0
 32 33  1  0
 49 48  1  0
 48  5  2  0
 50 51  1  0
 46 45  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 16 18  1  0
 33 34  1  0
 18 37  2  0
 34 36  2  0
 37 45  1  0
 34 35  1  0
 24 25  1  0
 23 24  1  0
 25 27  2  0
 15 46  1  0
 25 26  1  0
 22 23  1  0
 20 19  1  0
 20 60  1  1
 28 67  1  6
 29 68  1  0
 30 69  1  1
 31 70  1  0
 32 71  1  6
 23 62  1  0
 23 63  1  0
 22 61  1  1
 39 75  1  0
 40 76  1  0
 43 78  1  0
 44 79  1  0
 47 80  1  0
 12 58  1  0
 42 77  1  0
 14 59  1  0
  7 57  1  0
  6 56  1  0
  4 55  1  0
 49 82  1  0
 48 81  1  0
 51 83  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
M  END


  Mrv1652306202123053D          

 83 87  0  0  0  0            999 V2000
    6.4559   -7.0195    4.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -6.9023    6.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -5.9079    6.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -5.0095    6.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -4.0293    6.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -3.0837    5.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -2.4820    4.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.5177    3.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.0235    2.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.2922    4.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.3779    3.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    0.9039    4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.8148    3.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    3.0637    4.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    1.4396    2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    2.3810    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    3.5379    1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.8766    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.7349   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    3.5508   -1.3250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3072    2.9207   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    3.6509   -3.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6638    2.8103   -4.9168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0222    2.6929   -5.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    1.5793   -6.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    1.5951   -6.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.6819   -6.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    5.0238   -3.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5368    5.8035   -4.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    5.7878   -2.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0477    7.0081   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    4.9372   -1.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7122    5.5663   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    6.5332    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    6.9804    1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    6.9924   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    0.5936   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    0.0063   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -0.4460   -2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.9288   -3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.9719   -3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -1.3672   -4.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -0.5767   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -0.0815   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.2833    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.1475    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.7745    2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -3.9792    8.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -4.8731    8.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -5.8224    8.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681   -6.6885    9.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   -6.1101    4.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486   -7.8434    4.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -7.2665    4.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -5.0637    4.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -2.8773    6.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.6593    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    1.1946    5.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    3.6043    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    3.6576   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    3.7628   -3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    3.2881   -5.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    1.8200   -4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    0.7079   -7.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885    2.4826   -7.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    1.5777   -5.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    4.9236   -4.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    6.7022   -4.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    6.1078   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    7.1436   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    4.8154   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    7.4341    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    7.7250    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    6.1294    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -0.3948   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -1.2457   -4.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.2042   -5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -0.6235   -2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    0.2569   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.7831    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.2381    8.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -4.8313    9.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -7.2637    8.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 32  1  0  0  0  0
 46 47  2  0  0  0  0
 32 30  1  0  0  0  0
 47 11  1  0  0  0  0
 30 28  1  0  0  0  0
 11 12  2  0  0  0  0
 38 39  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 28 22  1  0  0  0  0
 16 17  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 11 10  1  0  0  0  0
 22 21  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 40 41  2  0  0  0  0
 10  8  1  0  0  0  0
 21 20  1  0  0  0  0
  8  7  1  0  0  0  0
 41 43  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 43 44  2  0  0  0  0
  8  9  2  0  0  0  0
 44 38  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
  4  3  2  0  0  0  0
 37 38  1  0  0  0  0
  3 50  1  0  0  0  0
 30 31  1  0  0  0  0
 50 49  2  0  0  0  0
 32 33  1  0  0  0  0
 49 48  1  0  0  0  0
 48  5  2  0  0  0  0
 50 51  1  0  0  0  0
 46 45  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 16 18  1  0  0  0  0
 33 34  1  0  0  0  0
 18 37  2  0  0  0  0
 34 36  2  0  0  0  0
 37 45  1  0  0  0  0
 34 35  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 15 46  1  0  0  0  0
 25 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 19  1  0  0  0  0
 20 60  1  1  0  0  0
 28 67  1  6  0  0  0
 29 68  1  0  0  0  0
 30 69  1  1  0  0  0
 31 70  1  0  0  0  0
 32 71  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 22 61  1  1  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 43 78  1  0  0  0  0
 44 79  1  0  0  0  0
 47 80  1  0  0  0  0
 12 58  1  0  0  0  0
 42 77  1  0  0  0  0
 14 59  1  0  0  0  0
  7 57  1  0  0  0  0
  6 56  1  0  0  0  0
  4 55  1  0  0  0  0
 49 82  1  0  0  0  0
 48 81  1  0  0  0  0
 51 83  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC(=O)C([H])([H])[H])C(=O)C2=C(O[H])C([H])=C(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O16/c1-16(36)46-15-26-29(42)31(44)34(47-17(2)37)35(50-26)51-33-30(43)28-23(40)13-21(14-25(28)49-32(33)19-6-8-20(38)9-7-19)48-27(41)11-5-18-4-10-22(39)24(12-18)45-3/h4-14,26,29,31,34-35,38-40,42,44H,15H2,1-3H3/b11-5+/t26-,29-,31+,34-,35+/m0/s1

> <INCHI_KEY>
CNRUFHBCTLNEKQ-LMSCJSFVSA-N

> <FORMULA>
C35H32O16

> <MOLECULAR_WEIGHT>
708.625

> <EXACT_MASS>
708.16903495

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.62692905144522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4R,5R,6S)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.083335862666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.527679698282322

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.693746312978615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498250221303774

> <JCHEM_POLAR_SURFACE_AREA>
234.03999999999996

> <JCHEM_REFRACTIVITY>
173.60939999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4R,5R,6S)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    6.4559   -7.0195    4.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -6.9023    6.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -5.9079    6.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -5.0095    6.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -4.0293    6.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -3.0837    5.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -2.4820    4.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.5177    3.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.0235    2.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.2922    4.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.3779    3.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    0.9039    4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.8148    3.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    3.0637    4.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5660   -4.8731    8.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8051   -5.0637    4.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -2.8773    6.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.6593    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    1.1946    5.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    3.6043    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    3.6576   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    3.7628   -3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0435    7.7250    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3987   -1.2457   -4.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.2042   -5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -0.6235   -2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    0.2569   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.7831    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.2381    8.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -4.8313    9.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -7.2637    8.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       6.456  -7.019   4.952  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.310  -6.902   6.362  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.482  -5.908   6.817  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.760  -5.010   6.028  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.948  -4.029   6.627  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.150  -3.084   5.832  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.607  -2.482   4.723  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.836  -1.518   3.906  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.304  -1.024   2.889  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.585  -1.292   4.447  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.824  -0.378   3.715  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.651   0.904   4.234  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.133   1.815   3.533  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.261   3.064   4.078  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.748   1.440   2.331  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.570   2.381   1.562  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.712   3.538   1.950  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.191   1.877   0.310  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.013   2.735  -0.398  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.271   3.551  -1.325  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.307   2.921  -2.604  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.625   3.651  -3.628  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.664   2.810  -4.917  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.022   2.693  -5.380  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.320   1.579  -6.099  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.771   1.595  -6.476  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.542   0.682  -6.400  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.275   5.024  -3.817  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.537   5.803  -4.764  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.329   5.788  -2.488  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.048   7.008  -2.751  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.945   4.937  -1.368  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.712   5.566  -0.082  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.583   6.533   0.296  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.300   6.980   1.695  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.458   6.992  -0.426  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.964   0.594  -0.035  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.505   0.006  -1.272  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.617  -0.446  -2.260  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.098  -0.929  -3.476  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.470  -0.972  -3.698  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.966  -1.367  -4.906  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.368  -0.577  -2.715  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.886  -0.082  -1.502  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.157  -0.283   0.670  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.582   0.148   1.837  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.200  -0.775   2.532  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.848  -3.979   8.025  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.566  -4.873   8.818  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.374  -5.822   8.209  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.068  -6.689   9.009  0.00  0.00           O+0
HETATM   52  H   UNK     0       6.889  -6.110   4.523  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.149  -7.843   4.755  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.501  -7.266   4.476  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.805  -5.064   4.946  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.154  -2.877   6.218  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.609  -2.659   4.346  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.124   1.195   5.168  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.825   3.604   3.481  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.227   3.658  -0.996  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.572   3.763  -3.341  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.075   3.288  -5.707  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.245   1.820  -4.706  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.999   0.708  -7.073  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.989   2.483  -7.075  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.388   1.578  -5.574  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.296   4.924  -4.203  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.923   6.702  -4.705  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.320   6.108  -2.197  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.721   7.144  -2.050  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.025   4.815  -1.523  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.308   7.434   1.746  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.043   7.725   1.994  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.370   6.129   2.377  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.542  -0.395  -2.099  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.399  -1.246  -4.244  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.266  -1.204  -5.571  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.436  -0.624  -2.903  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.594   0.257  -0.749  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.328  -1.783   2.150  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.216  -3.238   8.511  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.496  -4.831   9.901  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.560  -7.264   8.391  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1                                                       
CONECT    3    4   50    2                                                  
CONECT    4    5    3   55                                                  
CONECT    5    6    4   48                                                  
CONECT    6    7    5   56                                                  
CONECT    7    8    6   57                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   47   12   10                                                  
CONECT   12   11   13   58                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   59                                                       
CONECT   15   13   16   46                                                  
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   19   16   37                                                  
CONECT   19   18   20                                                       
CONECT   20   32   21   19   60                                             
CONECT   21   22   20                                                       
CONECT   22   28   21   23   61                                             
CONECT   23   24   22   62   63                                             
CONECT   24   25   23                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25   64   65   66                                             
CONECT   27   25                                                            
CONECT   28   30   22   29   67                                             
CONECT   29   28   68                                                       
CONECT   30   32   28   31   69                                             
CONECT   31   30   70                                                       
CONECT   32   20   30   33   71                                             
CONECT   33   32   34                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34   72   73   74                                             
CONECT   36   34                                                            
CONECT   37   38   18   45                                                  
CONECT   38   39   44   37                                                  
CONECT   39   38   40   75                                                  
CONECT   40   39   41   76                                                  
CONECT   41   42   40   43                                                  
CONECT   42   41   77                                                       
CONECT   43   41   44   78                                                  
CONECT   44   43   38   79                                                  
CONECT   45   46   37                                                       
CONECT   46   47   45   15                                                  
CONECT   47   46   11   80                                                  
CONECT   48   49    5   81                                                  
CONECT   49   50   48   82                                                  
CONECT   50    3   49   51                                                  
CONECT   51   50   83                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58   12                                                            
CONECT   59   14                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   49                                                            
CONECT   83   51                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
3-{[(2R,3S,4R,5R,6S)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₃₂O₁₆

Average Mass

708.6250 Da

Monoisotopic Mass

708.16903 Da

IUPAC Name

3-{[(2R,3S,4R,5R,6S)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

3-{[(2R,3S,4R,5R,6S)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC(=O)C([H])([H])[H])C(=O)C2=C(O[H])C([H])=C(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C([H])=C2O1

InChI Identifier

InChI=1S/C35H32O16/c1-16(36)46-15-26-29(42)31(44)34(47-17(2)37)35(50-26)51-33-30(43)28-23(40)13-21(14-25(28)49-32(33)19-6-8-20(38)9-7-19)48-27(41)11-5-18-4-10-22(39)24(12-18)45-3/h4-14,26,29,31,34-35,38-40,42,44H,15H2,1-3H3/b11-5+/t26-,29-,31+,34-,35+/m0/s1

InChI Key

CNRUFHBCTLNEKQ-LMSCJSFVSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Quercus incana	JEOL database	Iftikhar, B., et al, Magn. Reson. Chem. 47, 605 (2009)

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	3.69	ALOGPS
logP	3.08	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.61 m³·mol⁻¹	ChemAxon
Polarizability	70.63 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

28286488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iftikhar, B., et al. (2009). Iftikhar, B., et al, Magn. Reson. Chem. 47, 605 (2009). Mag. Reson. Chem..

Showing NP-Card for quercuside A (NP0038383)

MOL for NP0038383 (quercuside A)

3D MOL for NP0038383 (quercuside A)

3D SDF for NP0038383 (quercuside A)

3D-SDF for NP0038383 (quercuside A)

PDB for NP0038383 (quercuside A)

3D PDB for NP0038383 (quercuside A)

SMILES for NP0038383 (quercuside A)

INCHI for NP0038383 (quercuside A)

Structure for NP0038383 (quercuside A)

3D Structure for NP0038383 (quercuside A)