NP-MRD: Showing NP-Card for (2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one (NP0221567)

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Record Information

Version

2.0

Created at

2022-09-05 23:11:03 UTC

Updated at

2022-09-05 23:11:03 UTC

NP-MRD ID

NP0221567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one

Description

(2S,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-3,10-dihydro-2H-1,4,5-trioxatetraphen-10-one belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. (2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one is found in Psorospermum febrifugum. Based on a literature review very few articles have been published on (2S,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-3,10-dihydro-2H-1,4,5-trioxatetraphen-10-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201112D          

 37 41  0  0  1  0            999 V2000
   -0.7484   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -2.8421    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 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
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END


  Mrv1652309062201112D          

 37 41  0  0  1  0            999 V2000
   -0.7484   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -2.8421    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 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
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@@H]1OC2=C(OC)C=C3C(=O)C4=C(OC)C=C(O)C=C4OC3=C2O[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O11/c1-31-14-7-12(28)8-15-20(14)21(29)13-9-18(34-4)25-26(24(13)35-15)36-19(10-27)23(37-25)11-5-16(32-2)22(30)17(6-11)33-3/h5-9,19,23,27-28,30H,10H2,1-4H3/t19-,23-/m0/s1

> <INCHI_KEY>
SZKIPXZJFAPNRO-CVDCTZTESA-N

> <FORMULA>
C26H24O11

> <MOLECULAR_WEIGHT>
512.467

> <EXACT_MASS>
512.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
52.024580658773836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-3,10-dihydro-2H-1,4,5-trioxatetraphen-10-one

> <JCHEM_LOGP>
2.388862285

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.307630573185522

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.530776013793692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9904965274914

> <JCHEM_POLAR_SURFACE_AREA>
142.37000000000003

> <JCHEM_REFRACTIVITY>
127.83359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.397  -2.686   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.115  -2.395   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.123  -3.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.636  -3.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -4.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.660  -2.686   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668   0.224   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.172   1.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.213  -0.067   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.734  -0.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.726   0.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.742  -6.178   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.701  -4.432   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.677  -5.014   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.660  -6.760   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.148  -7.051   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.140  -5.887   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.628  -6.178   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.123  -7.633   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.389  -7.924   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.619  -5.014   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.893  -5.305   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   13   27                                                  
CONECT   27   26    8   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    6   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33    3   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₄O₁₁

Average Mass

512.4670 Da

Monoisotopic Mass

512.13186 Da

IUPAC Name

(2S,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-3,10-dihydro-2H-1,4,5-trioxatetraphen-10-one

Traditional Name

(2S,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)[C@@H]1OC2=C(OC)C=C3C(=O)C4=C(OC)C=C(O)C=C4OC3=C2O[C@H]1CO

InChI Identifier

InChI=1S/C26H24O11/c1-31-14-7-12(28)8-15-20(14)21(29)13-9-18(34-4)25-26(24(13)35-15)36-19(10-27)23(37-25)11-5-16(32-2)22(30)17(6-11)33-3/h5-9,19,23,27-28,30H,10H2,1-4H3/t19-,23-/m0/s1

InChI Key

SZKIPXZJFAPNRO-CVDCTZTESA-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
Psorospermum febrifugum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Xanthone
Dibenzopyran
Xanthene
Chromone
Benzo-1,4-dioxane
Benzopyran
Methoxyphenol
1-benzopyran
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Para-dioxin
Heteroaromatic compound
Vinylogous ester
Oxacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Primary alcohol
Alcohol
Organic oxide
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	2.39	ChemAxon
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.83 m³·mol⁻¹	ChemAxon
Polarizability	52.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

162957031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one (NP0221567)

MOL for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

3D MOL for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

3D SDF for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

3D-SDF for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

PDB for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

3D PDB for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

SMILES for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

INCHI for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

Structure for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)

3D Structure for NP0221567 ((2s,3s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-9,12-dimethoxy-2,3-dihydro-1,4,5-trioxatetraphen-10-one)