NP-MRD: Showing NP-Card for 7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol (NP0250998)

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Record Information

Version

2.0

Created at

2022-09-07 14:02:35 UTC

Updated at

2022-09-07 14:02:35 UTC

NP-MRD ID

NP0250998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol

Description

7-(3,4-Dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]Tridecane-12,13-diol belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol is found in Molineria crassifolia. 7-(3,4-Dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]Tridecane-12,13-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503112D          

 35 39  0  0  0  0            999 V2000
   -1.1668   -1.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -1.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    3.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.4307    0.0000 C   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
  6  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
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
  7 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
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   -3.3782    4.8302    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    3.5426   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.8256   -0.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1477    0.1968   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.0378   -0.6232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183   -1.1834   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.3938    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -0.5536    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294   -1.5218    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890   -1.6941    0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -2.3198   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.2896   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.1469   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.2121   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.1358   -1.0137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3082   -2.1505   -1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.7541   -0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9488   -2.9074    0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3617   -2.9056    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -2.9211   -0.7189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0810   -3.7704   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2604    7.9980    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    4.0365    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    2.6754   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    0.4523   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.9714   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    0.1181    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.3683    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940    0.0849    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039   -2.3945   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -3.9207   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -2.7977   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -3.1558   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -1.7899    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -3.8400    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 40  1  0
M  END


  Mrv1533004161503112D          

 35 39  0  0  0  0            999 V2000
   -1.1668   -1.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5240   -2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9131    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5432   -1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6324    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    3.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 16  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC2OC(CC3(OC3OC2C(O)C1O)C1=CC=C(O)C(O)=C1)C(=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c24-8-16-18(30)19(31)20-21(33-16)32-15(17(29)9-1-3-11(25)13(27)5-9)7-23(22(34-20)35-23)10-2-4-12(26)14(28)6-10/h1-6,15-16,18-22,24-28,30-31H,7-8H2

> <INCHI_KEY>
RZMAVKAERKHVOJ-UHFFFAOYSA-N

> <FORMULA>
C23H24O12

> <MOLECULAR_WEIGHT>
492.433

> <EXACT_MASS>
492.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.72424881433426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.2874524630000005

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.210353357086865

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.786943195491602

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810839251137935

> <JCHEM_POLAR_SURFACE_AREA>
198.89999999999998

> <JCHEM_REFRACTIVITY>
113.87729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      -2.178  -2.974   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.161  -1.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.349  -2.120   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.366  -0.964   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.876  -1.266   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.559   0.114   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.018   0.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.398  -0.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.891  -1.535   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.745  -2.817   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.208  -2.916   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.749  -3.408   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.369  -2.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.352  -3.882   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.845  -5.341   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.842  -3.579   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.175  -4.735   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.273  -0.856   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.376   0.680   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.759   1.359   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.038   0.502   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.420   1.181   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.935  -1.035   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.214  -1.892   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.553  -1.714   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.121   2.143   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.503   2.822   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.842   3.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.460   2.322   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.181   3.179   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.283   4.716   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.004   5.573   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.666   5.395   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.769   6.931   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.945   4.537   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   18                                             
CONECT   10    9   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    3   17                                                  
CONECT   17   16                                                            
CONECT   18    9   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
CONECT   26    7   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₂

Average Mass

492.4330 Da

Monoisotopic Mass

492.12678 Da

IUPAC Name

7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol

Traditional Name

7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol

CAS Registry Number

Not Available

SMILES

OCC1OC2OC(CC3(OC3OC2C(O)C1O)C1=CC=C(O)C(O)=C1)C(=O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C23H24O12/c24-8-16-18(30)19(31)20-21(33-16)32-15(17(29)9-1-3-11(25)13(27)5-9)7-23(22(34-20)35-23)10-2-4-12(26)14(28)6-10/h1-6,15-16,18-22,24-28,30-31H,7-8H2

InChI Key

RZMAVKAERKHVOJ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Molineria crassifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Benzoyl
Catechol
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Oxirane
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Primary 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	0.38	ALOGPS
logP	0.29	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.88 m³·mol⁻¹	ChemAxon
Polarizability	47.72 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	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

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

73041503

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol (NP0250998)

MOL for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

3D MOL for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

3D SDF for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

3D-SDF for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

PDB for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

3D PDB for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

SMILES for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

INCHI for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

Structure for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)

3D Structure for NP0250998 (7-(3,4-dihydroxybenzoyl)-5-(3,4-dihydroxyphenyl)-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.0³,⁵]tridecane-12,13-diol)