NP-MRD: Showing NP-Card for Stenophynin B (NP0056483)

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Record Information

Version

2.0

Created at

2022-04-28 02:15:35 UTC

Updated at

2022-04-28 02:15:35 UTC

NP-MRD ID

NP0056483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stenophynin B

Description

[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Stenophynin B is found in Quercus stenophylla. Based on a literature review very few articles have been published on [(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204152D          

 65 72  0  0  1  0            999 V2000
    3.3023   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1124   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3825    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8424    1.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0323    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9521    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4922    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3318    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4783    3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9226    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8931   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  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
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
  4 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 27 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
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 21 40  1  0  0  0  0
  3 41  1  1  0  0  0
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 48 50  1  0  0  0  0
  2 50  1  1  0  0  0
 47 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
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 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
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 45 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 44 61  1  0  0  0  0
 60 62  1  0  0  0  0
 59 63  1  0  0  0  0
 58 64  1  0  0  0  0
  1 65  1  6  0  0  0
M  END

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
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   -1.4668    1.0849    1.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1209   -0.8451    0.8102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0428   -1.9792    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -1.8621    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.8698    3.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282204152D          

 65 72  0  0  1  0            999 V2000
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    4.6525   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0829   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58 64  1  0  0  0  0
  1 65  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0056483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1C[C@@H](OC2=C1C(O)=CC(O)=C2[C@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]12)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H34O23/c43-15-2-1-11(3-16(15)44)24-9-19(47)28-17(45)8-18(46)29(36(28)62-24)37-39-38(33(55)25(63-37)10-61-40(58)12-4-20(48)30(52)21(49)5-12)64-41(59)13-6-22(50)31(53)34(56)26(13)27-14(42(60)65-39)7-23(51)32(54)35(27)57/h1-8,19,24-25,33,37-39,43-57H,9-10H2/t19-,24+,25+,33+,37+,38-,39+/m0/s1

> <INCHI_KEY>
XFGRGGKIHLJZLI-GKFAIFHPSA-N

> <FORMULA>
C42H34O23

> <MOLECULAR_WEIGHT>
906.711

> <EXACT_MASS>
906.149087355

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
83.96477304774766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2(7),3,5,19,21-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.836875841333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.929877248731285

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.411548300505187

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902245002254

> <JCHEM_POLAR_SURFACE_AREA>
400.8100000000001

> <JCHEM_REFRACTIVITY>
213.6007000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2(7),3,5,19,21-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate

> <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       6.164  -0.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.677  -0.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.181   1.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.172   2.225   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.660   1.934   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.156   0.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   0.188   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.636   1.352   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.123   1.061   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.115   2.225   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.619  -0.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.628  -1.558   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.123  -3.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.389  -3.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.397  -2.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.893  -0.685   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.909  -2.431   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.893  -4.760   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.132  -4.178   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.677   3.680   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.189   3.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.693   5.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.685   6.591   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.172   6.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   4.844   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.156   4.553   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.148   5.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.652   7.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.164   7.464   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668   8.919   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.636   5.427   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.132   3.971   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.619   3.680   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.389   4.844   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.115   6.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.628   6.591   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.893   7.464   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.901   4.553   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.189   8.046   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.197   2.807   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.693   1.352   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.113  -0.097   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.609  -1.553   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.213   0.479   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.221  -0.685   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.717  -2.140   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.205  -2.431   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.197  -1.267   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.701   0.188   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.685  -1.558   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.701  -3.887   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.709  -5.051   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.221  -4.760   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.726  -3.304   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.238  -3.013   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.230  -5.924   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.205  -6.506   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.734  -0.394   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.238   1.061   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.230   2.225   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.717   1.934   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.734   3.680   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      16.750   1.352   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.742  -1.558   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.660  -2.140   0.000  0.00  0.00           O+0
CONECT    1    2    6   65                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18   14                                                            
CONECT   19   13                                                            
CONECT   20    4   21   25                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   23                                                            
CONECT   40   21                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   61                                                  
CONECT   45   44   46   58                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    2                                                       
CONECT   51   47   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   46   55                                                  
CONECT   55   54                                                            
CONECT   56   53                                                            
CONECT   57   52                                                            
CONECT   58   45   59   64                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   44                                                       
CONECT   62   60                                                            
CONECT   63   59                                                            
CONECT   64   58                                                            
CONECT   65    1                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-Dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₂H₃₄O₂₃

Average Mass

906.7110 Da

Monoisotopic Mass

906.14909 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1C[C@@H](OC2=C1C(O)=CC(O)=C2[C@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]12)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C42H34O23/c43-15-2-1-11(3-16(15)44)24-9-19(47)28-17(45)8-18(46)29(36(28)62-24)37-39-38(33(55)25(63-37)10-61-40(58)12-4-20(48)30(52)21(49)5-12)64-41(59)13-6-22(50)31(53)34(56)26(13)27-14(42(60)65-39)7-23(51)32(54)35(27)57/h1-8,19,24-25,33,37-39,43-57H,9-10H2/t19-,24+,25+,33+,37+,38-,39+/m0/s1

InChI Key

XFGRGGKIHLJZLI-GKFAIFHPSA-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
Quercus stenophylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Hydroxyflavonoid
Flavan-4-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
C-glycosyl compound
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	2.85	ALOGPS
logP	2.84	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	400.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	213.6 m³·mol⁻¹	ChemAxon
Polarizability	83.96 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163184539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Stenophynin B (NP0056483)

MOL for NP0056483 (Stenophynin B)

3D MOL for NP0056483 (Stenophynin B)

3D SDF for NP0056483 (Stenophynin B)

3D-SDF for NP0056483 (Stenophynin B)

PDB for NP0056483 (Stenophynin B)

3D PDB for NP0056483 (Stenophynin B)

SMILES for NP0056483 (Stenophynin B)

INCHI for NP0056483 (Stenophynin B)

Structure for NP0056483 (Stenophynin B)

3D Structure for NP0056483 (Stenophynin B)