NP-MRD: Showing NP-Card for marlignan Q (NP0043230)

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Record Information

Version

1.0

Created at

2021-06-21 00:41:54 UTC

Updated at

2021-06-30 00:18:48 UTC

NP-MRD ID

NP0043230

Secondary Accession Numbers

None

Natural Product Identification

Common Name

marlignan Q

Provided By

JEOL Database JEOL Logo

Description

Marlignan Q belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. marlignan Q is found in Schisandra wilsoniana. It was first documented in 2021 (PMID: 34130203). Based on a literature review a significant number of articles have been published on Marlignan Q (PMID: 34129288) (PMID: 34130188) (PMID: 34129891) (PMID: 34129641) (PMID: 34129572) (PMID: 34129383).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102413D          

 53 57  0  0  0  0            999 V2000
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   -1.1815    1.8762   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306212102413D          

 53 57  0  0  0  0            999 V2000
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   -2.5508    0.1740    1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1009   -1.7220   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -3.3773    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -3.0055   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -4.6888   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -2.8430   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -4.4730   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -3.3350   -4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -3.2532   -4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -1.1729   -4.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.5099   -4.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -0.4210   -3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.1168   -5.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -0.4527   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.7847   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    4.6840   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    3.7086   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 26 24  1  0  0  0  0
 19 22  1  0  0  0  0
 22 24  1  0  0  0  0
 15 14  1  0  0  0  0
 24 25  1  0  0  0  0
  6  5  1  0  0  0  0
 22 23  1  0  0  0  0
  8  3  2  0  0  0  0
 19 20  1  0  0  0  0
  4  5  2  0  0  0  0
  9 14  2  0  0  0  0
 14 13  1  0  0  0  0
 12 11  1  0  0  0  0
  8  7  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  4  1  0  0  0  0
 12 13  2  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
  4  3  1  0  0  0  0
  7 26  1  0  0  0  0
 10 19  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
  7  6  2  0  0  0  0
 20 21  1  0  0  0  0
  8  9  1  0  0  0  0
  2  1  1  0  0  0  0
  6 33  1  0  0  0  0
 15 35  1  0  0  0  0
 11 34  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 19 38  1  6  0  0  0
 22 42  1  1  0  0  0
 24 46  1  6  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043230

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(OC([H])([H])[H])C4=C(OC([H])([H])O4)C([H])=C3C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C2=C([H])C2=C1OC([H])([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-10-5-12-6-14-21(29-9-26-14)22(25-4)16(12)17-13(19(24-3)11(10)2)7-15-20(18(17)23)28-8-27-15/h6-7,10-11,19,23H,5,8-9H2,1-4H3/t10-,11-,19+/m0/s1

> <INCHI_KEY>
QONYZAZOQAUUCL-ZHYXMNDGSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88734904646973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,12S,13S)-11,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0^{2,10}.0^{4,8}.0^{17,21}]docosa-1(22),2,4(8),9,15,17(21)-hexaen-3-ol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.9222630913333325

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.238157505312412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9408235627956283

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
103.94120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,12S,13S)-11,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0^{2,10}.0^{4,8}.0^{17,21}]docosa-1(22),2,4(8),9,15,17(21)-hexaen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -2.7155    1.0655    2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.1740    1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    0.7826    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    1.9384   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.4706   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3964   -1.0693    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0818   -3.4812    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -3.3318    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -2.1093    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -0.9745    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.2302    1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -2.1605    2.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -3.5720    3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -4.3177    1.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -2.5028   -1.7168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0368   -3.7649   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -3.6919   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -2.4658   -2.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7860   -3.4329   -4.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.0365   -3.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2408   -0.4861   -4.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -0.0018   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    3.6020   -1.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    3.7224   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    2.6694    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.8577    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    0.4817    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    1.4898    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.3227   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -4.4592   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.0416    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -3.9828    3.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -3.6945    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.7220   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -3.3773    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -3.0055   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -4.6888   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -2.8430   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -4.4730   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -3.3350   -4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -3.2532   -4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -1.1729   -4.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.5099   -4.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -0.4210   -3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.1168   -5.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -0.4527   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.7847   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    4.6840   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    3.7086   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 26 24  1  0
 19 22  1  0
 22 24  1  0
 15 14  1  0
 24 25  1  0
  6  5  1  0
 22 23  1  0
  8  3  2  0
 19 20  1  0
  4  5  2  0
  9 14  2  0
 14 13  1  0
 12 11  1  0
  8  7  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29  4  1  0
 12 13  2  0
 11 10  2  0
 10  9  1  0
  4  3  1  0
  7 26  1  0
 10 19  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
  7  6  2  0
 20 21  1  0
  8  9  1  0
  2  1  1  0
  6 33  1  0
 15 35  1  0
 11 34  1  0
 26 50  1  0
 26 51  1  0
 19 38  1  6
 22 42  1  1
 24 46  1  6
 25 47  1  0
 25 48  1  0
 25 49  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 28 52  1  0
 28 53  1  0
 17 36  1  0
 17 37  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.716   1.065   2.590  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.551   0.174   1.491  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.083   0.783   0.353  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.638   1.938  -0.171  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.184   2.471  -1.353  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.182   1.876  -2.085  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.608   0.681  -1.609  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.039   0.139  -0.362  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.396  -1.069   0.199  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.552  -2.344  -0.419  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.082  -3.481   0.140  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.837  -3.332   1.280  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.998  -2.109   1.872  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.407  -0.975   1.355  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.635   0.230   1.965  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.793  -2.160   2.977  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.099  -3.572   3.015  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.506  -4.318   1.933  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.343  -2.503  -1.717  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.037  -3.765  -1.683  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.268  -3.692  -0.971  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.361  -2.466  -2.928  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.786  -3.433  -4.048  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.084  -1.036  -3.502  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.241  -0.486  -4.349  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.440  -0.002  -2.470  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.848   3.602  -1.713  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.785   3.722  -0.627  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.665   2.669   0.347  0.00  0.00           O+0
HETATM   30  H   UNK     0      -1.958   1.858   2.608  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.606   0.482   3.510  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.724   1.490   2.588  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.864   2.323  -3.022  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.018  -4.459  -0.323  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.206   0.042   2.732  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.738  -3.983   3.965  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.188  -3.695   2.971  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.101  -1.722  -1.834  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.108  -3.377   0.065  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.957  -3.006  -1.472  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.717  -4.689  -0.965  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.616  -2.843  -2.591  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.715  -4.473  -3.711  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.131  -3.335  -4.920  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.817  -3.253  -4.368  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.752  -1.173  -4.206  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.999   0.510  -4.735  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.173  -0.421  -3.781  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.428  -1.117  -5.224  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.220  -0.453  -1.845  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.972   0.785  -3.025  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.621   4.684  -0.127  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.801   3.709  -1.036  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    2    8    4                                                  
CONECT    4    5   29    3                                                  
CONECT    5    6    4   27                                                  
CONECT    6    5    7   33                                                  
CONECT    7    8   26    6                                                  
CONECT    8    3    7    9                                                  
CONECT    9   14   10    8                                                  
CONECT   10   11    9   19                                                  
CONECT   11   12   10   34                                                  
CONECT   12   11   13   18                                                  
CONECT   13   14   12   16                                                  
CONECT   14   15    9   13                                                  
CONECT   15   14   35                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   36   37                                             
CONECT   18   17   12                                                       
CONECT   19   22   20   10   38                                             
CONECT   20   19   21                                                       
CONECT   21   20   39   40   41                                             
CONECT   22   19   24   23   42                                             
CONECT   23   22   43   44   45                                             
CONECT   24   26   22   25   46                                             
CONECT   25   24   47   48   49                                             
CONECT   26   24    7   50   51                                             
CONECT   27    5   28                                                       
CONECT   28   27   29   52   53                                             
CONECT   29   28    4                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    6                                                            
CONECT   34   11                                                            
CONECT   35   15                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   19                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
   -2.7155    1.0655    2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.1740    1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    0.7826    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    1.9384   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.4706   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.8762   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    0.6805   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    0.1388   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -1.0693    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -2.3440   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -3.4812    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -3.3318    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -2.1093    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -0.9745    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.2302    1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -2.1605    2.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -3.5720    3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -4.3177    1.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -2.5028   -1.7168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0368   -3.7649   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -3.6919   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -2.4658   -2.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7860   -3.4329   -4.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.0365   -3.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2408   -0.4861   -4.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -0.0018   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    3.6020   -1.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    3.7224   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    2.6694    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.8577    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    0.4817    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    1.4898    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.3227   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -4.4592   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.0416    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -3.9828    3.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -3.6945    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.7220   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -3.3773    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -3.0055   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -4.6888   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -2.8430   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -4.4730   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -3.3350   -4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -3.2532   -4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -1.1729   -4.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.5099   -4.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -0.4210   -3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.1168   -5.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -0.4527   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.7847   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    4.6840   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    3.7086   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 26 24  1  0
 19 22  1  0
 22 24  1  0
 15 14  1  0
 24 25  1  0
  6  5  1  0
 22 23  1  0
  8  3  2  0
 19 20  1  0
  4  5  2  0
  9 14  2  0
 14 13  1  0
 12 11  1  0
  8  7  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29  4  1  0
 12 13  2  0
 11 10  2  0
 10  9  1  0
  4  3  1  0
  7 26  1  0
 10 19  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
  7  6  2  0
 20 21  1  0
  8  9  1  0
  2  1  1  0
  6 33  1  0
 15 35  1  0
 11 34  1  0
 26 50  1  0
 26 51  1  0
 19 38  1  6
 22 42  1  1
 24 46  1  6
 25 47  1  0
 25 48  1  0
 25 49  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 28 52  1  0
 28 53  1  0
 17 36  1  0
 17 37  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

(11R,12S,13S)-11,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0^{2,10}.0^{4,8}.0^{17,21}]docosa-1(22),2,4(8),9,15,17(21)-hexaen-3-ol

Traditional Name

(11R,12S,13S)-11,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0^{2,10}.0^{4,8}.0^{17,21}]docosa-1(22),2,4(8),9,15,17(21)-hexaen-3-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C3=C(OC([H])([H])[H])C4=C(OC([H])([H])O4)C([H])=C3C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C2=C([H])C2=C1OC([H])([H])O2

InChI Identifier

InChI=1S/C22H24O7/c1-10-5-12-6-14-21(29-9-26-14)22(25-4)16(12)17-13(19(24-3)11(10)2)7-15-20(18(17)23)28-8-27-15/h6-7,10-11,19,23H,5,8-9H2,1-4H3/t10-,11-,19+/m0/s1

InChI Key

QONYZAZOQAUUCL-ZHYXMNDGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schisandra wilsoniana	JEOL database	Yang, G, -Y., et al, J. Nat. Prod. 76, 250 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.25	ALOGPS
logP	3.92	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.94 m³·mol⁻¹	ChemAxon
Polarizability	41.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

29414209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71577007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kelly RF, Jennings A, Hunt J, Hamman SM, Mazeri S, Nkongho EF, Ngwa VN, Tanya V, Sander M, Ndip L, Bessell PR, Morgan KL, Handel IG, Muwonge A, Bronsvoort BMC: The epidemiology of bacterial zoonoses in pastoral and dairy cattle in Cameroon, Central Africa. Zoonoses Public Health. 2021 Jun 15. doi: 10.1111/zph.12865. [PubMed:34129288 ]
Ma Y, Huang B, Tang W, Li P, Chen J: Characterization of chemical constituents and metabolites in rat plasma after oral administration of San Miao Wan by ultra-high performance liquid chromatography tandem Q-Exactive Orbitrap mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2021 Jul 15;1178:122793. doi: 10.1016/j.jchromb.2021.122793. Epub 2021 May 28. [PubMed:34130203 ]
Zhang L, Sun J, Zhang D: The relationship between urine polycyclic aromatic hydrocarbons and depressive symptoms in American adults. J Affect Disord. 2021 Sep 1;292:227-233. doi: 10.1016/j.jad.2021.05.097. Epub 2021 Jun 5. [PubMed:34130188 ]
Aaseth J, Alexander J, Alehagen U: Coenzyme Q10 supplementation - In ageing and disease. Mech Ageing Dev. 2021 Jul;197:111521. doi: 10.1016/j.mad.2021.111521. Epub 2021 Jun 12. [PubMed:34129891 ]
Amor MI, Saldarriaga Villamil KV, Dios I: Assessing university guidance and tutoring in higher education: Validating a questionnaire on Ecuadorian students. PLoS One. 2021 Jun 15;16(6):e0253400. doi: 10.1371/journal.pone.0253400. eCollection 2021. [PubMed:34129641 ]
Jiang WC, Li K, Gai X, Nolan DA, Dainese P: Ultra-low-power four-wave mixing wavelength conversion in high-Q chalcogenide microring resonators. Opt Lett. 2021 Jun 15;46(12):2912-2915. doi: 10.1364/OL.418372. [PubMed:34129572 ]
Wang Y, Li Y, Wang J, Xiang Z, Xi P, Zhao D: Physiological Changes and Differential Gene Expression of Tea Plants (Camellia sinensis (L.) Kuntze var. niaowangensis Q.H. Chen) Under Cold Stress. DNA Cell Biol. 2021 Jul;40(7):906-920. doi: 10.1089/dna.2021.0147. Epub 2021 Jun 15. [PubMed:34129383 ]
Zhang B, Sun Y, Xu Y, Hu G, Zeng P, Gao M, Xia D, Huang Y, Li Z: Loss-induced switching between electromagnetically induced transparency and critical coupling in a chalcogenide waveguide. Opt Lett. 2021 Jun 15;46(12):2828-2831. doi: 10.1364/OL.426275. [PubMed:34129551 ]
Rizvi SAA, Pertzborn AJ, Lin Z: Reinforcement Learning Based Optimal Tracking Control Under Unmeasurable Disturbances With Application to HVAC Systems. IEEE Trans Neural Netw Learn Syst. 2021 Jun 15;PP. doi: 10.1109/TNNLS.2021.3085358. [PubMed:34129505 ]
Naumenko NF: Temperature Behavior of SAW Resonators Based on LiNbO3/Quartz and LiTaO3/Quartz Substrates. IEEE Trans Ultrason Ferroelectr Freq Control. 2021 Jun 15;PP. doi: 10.1109/TUFFC.2021.3089481. [PubMed:34129496 ]
Croghan SM, Khan JSA, Jacob PT, Flood HD, Giri SK: The recurrent urinary tract infection health and functional impact questionnaire (RUHFI-Q): design and feasibility assessment of a new evaluation scale. Can J Urol. 2021 Jun;28(3):10729-10732. [PubMed:34129471 ]
Blaivas JG, Li ESW, Dayan L, Edeson ME, Mathew J, O'Boyle AL, Amare BL, Chaikin DC, Weiss JP, Kreder KJ: Overactive bladder phenotypes: development and preliminary data. Can J Urol. 2021 Jun;28(3):10699-10704. [PubMed:34129465 ]
Bedaso A, Mekonnen N, Duko B: Estimate of the prevalence of depression among older people in Africa: a systematic review and meta-analysis. Aging Ment Health. 2021 Jun 15:1-11. doi: 10.1080/13607863.2021.1932740. [PubMed:34129417 ]
Cherney DZI, Dagogo-Jack S, McGuire DK, Cosentino F, Pratley R, Shih WJ, Frederich R, Maldonado M, Liu J, Wang S, Cannon CP: Kidney outcomes using a sustained >/=40% decline in eGFR: A meta-analysis of SGLT2 inhibitor trials. Clin Cardiol. 2021 Aug;44(8):1139-1143. doi: 10.1002/clc.23665. Epub 2021 Jun 15. [PubMed:34129237 ]
Chu X, Wang JG, Li M, Zhang S, Gao Y, Fan M, Han C, Xiang F, Li G, Wang Y, Yu X, Xiang CB, Bai MY: HBI transcription factor-mediated ROS homeostasis regulates nitrate signal transduction. Plant Cell. 2021 Sep 24;33(9):3004-3021. doi: 10.1093/plcell/koab165. [PubMed:34129038 ]
Yang, G, -Y., et al. (2013). Yang, G, -Y., et al, J. Nat. Prod. 76, 250 (2013). J. Nat. Prod..

Showing NP-Card for marlignan Q (NP0043230)

MOL for NP0043230 (marlignan Q)

3D MOL for NP0043230 (marlignan Q)

3D SDF for NP0043230 (marlignan Q)

3D-SDF for NP0043230 (marlignan Q)

PDB for NP0043230 (marlignan Q)

3D PDB for NP0043230 (marlignan Q)

SMILES for NP0043230 (marlignan Q)

INCHI for NP0043230 (marlignan Q)

Structure for NP0043230 (marlignan Q)

3D Structure for NP0043230 (marlignan Q)