NP-MRD: Showing NP-Card for Theaflagallin (NP0056465)

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Record Information

Version

2.0

Created at

2022-04-28 02:14:46 UTC

Updated at

2022-04-28 02:14:46 UTC

NP-MRD ID

NP0056465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theaflagallin

Description

SCHEMBL3840745 belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Theaflagallin is found in Camellia sinensis var. assamica . Based on a literature review very few articles have been published on SCHEMBL3840745.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204142D          

 29 32  0  0  1  0            999 V2000
    7.6105    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    4.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    2.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6488    3.2504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1632    3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    3.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    5.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263    3.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 14 27  1  0  0  0  0
  3 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.4701    2.3473    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    1.6713    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    1.9186    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038    2.8090    2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    1.3799    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    0.3368   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.2674   -0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8708    0.7081   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    0.3788   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    1.3497   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    1.0553   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    1.9669   -1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -0.2055   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -1.1856   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -2.4111    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -0.8590   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -1.8642    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0786    0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4852   -1.9131    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.2557   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.0841   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -0.9183   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -0.8991   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8166   -1.7108   -1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -0.0438   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8919   -0.0072    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299    0.7830    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973    1.6366    1.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    0.7774    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    3.0493    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    1.8416    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.9365   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    2.3320   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    2.8964   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402   -0.4459   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -3.1819    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -2.5997    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -2.3592   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -0.3690    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -1.8025    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -0.9487   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.5987   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -2.3457   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098   -0.5972   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875    1.6511    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 11  2  0
 11 12  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  7 18  1  0
  5  6  1  0
  9 16  1  0
 29 21  1  0
 19 40  1  0
 18 39  1  1
 17 37  1  0
 17 38  1  0
 15 36  1  0
 13 35  1  0
 12 34  1  0
 10 33  1  0
  7 32  1  6
 20 41  1  0
 22 42  1  0
 24 43  1  0
 26 44  1  0
 28 45  1  0
  4 30  1  0
  5 31  1  0
M  END


  Mrv1652304282204142D          

 29 32  0  0  1  0            999 V2000
    7.6105    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    4.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    2.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6488    3.2504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1632    3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    3.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    5.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263    3.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 14 27  1  0  0  0  0
  3 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=CC(O)=C(O)C(O)=C2C(=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)/t14-,20+/m0/s1

> <INCHI_KEY>
KOXRJHMEFYNYME-VBKZILBWSA-N

> <FORMULA>
C20H16O9

> <MOLECULAR_WEIGHT>
400.339

> <EXACT_MASS>
400.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.462634548481766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,4,6-tetrahydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.095706578333333

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.518857898342304

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.762245712192466

> <JCHEM_PKA_STRONGEST_BASIC>
2.93509159395996

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
102.26839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,6-tetrahydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      14.206   6.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.644   8.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.121   8.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.161   7.042   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.723   5.608   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.246   5.379   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.763   4.404   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.240   4.634   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.678   6.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.638   7.271   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.155   6.297   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.280   3.430   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.948   2.042   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.280   0.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.779   0.312   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.436  -1.189   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.575   1.272   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.575   2.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.779   3.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.241   3.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.907   2.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.907   1.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.241   0.502   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.241  -1.038   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.574   0.502   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.574   3.582   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.240  -0.549   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.558   9.680   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.729   6.353   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9                                                            
CONECT   12    8   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   12                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   14                                                            
CONECT   28    3                                                            
CONECT   29    1                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆O₉

Average Mass

400.3390 Da

Monoisotopic Mass

400.07943 Da

IUPAC Name

2,3,4,6-tetrahydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one

Traditional Name

2,3,4,6-tetrahydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-5-one

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=CC(O)=C(O)C(O)=C2C(=O)C(O)=C1

InChI Identifier

InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)/t14-,20+/m0/s1

InChI Key

KOXRJHMEFYNYME-VBKZILBWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Camellia sinensis var. assamica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Tropolone
Tropone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Secondary alcohol
Cyclic ketone
Ether
Polyol
Oxacycle
Organic oxide
Organooxygen compound
Alcohol
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	1.33	ALOGPS
logP	2.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.76	ChemAxon
pKa (Strongest Basic)	2.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	102.27 m³·mol⁻¹	ChemAxon
Polarizability	38.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

10272833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21637545

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Theaflagallin (NP0056465)

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3D Structure for NP0056465 (Theaflagallin)