NP-MRD: Showing NP-Card for 5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol (NP0159695)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 17:29:47 UTC

Updated at

2022-09-02 17:29:47 UTC

NP-MRD ID

NP0159695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol

Description

Hydroxytrifuhalol A belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol is found in Sargassum spinuligerum. Based on a literature review very few articles have been published on Hydroxytrifuhalol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219292D          

 29 31  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  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
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  8 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.5210    2.5439    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    1.5257    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    1.1783   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    0.1764   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127   -0.1149   -2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.5362    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.5559   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.3434   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -0.0683   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.2071   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.4867   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -0.8168   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.5353   -1.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.1485   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    1.0722   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    1.5979   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    2.7988   -0.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.8901    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    1.4081    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758   -0.2898    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -1.0000    1.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505   -0.8101    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -2.0081    0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -2.0993   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -3.1576   -1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -2.3447   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -0.2058    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.9046    2.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    0.7999    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    3.4899    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246    1.7351   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -0.8488   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    0.7704   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.2613   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.6362   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    3.3523   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    2.2743    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -1.8626    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -2.5529    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -4.0763   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -3.3618   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.6414    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    1.0786    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  2  0
  6 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 26  8  1  0
 22 14  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 21 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 28 42  1  0
 29 43  1  0
M  END


  Mrv1652309022219292D          

 29 31  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  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
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  8 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C(OC2=CC(O)=C(OC3=CC(O)=C(O)C(O)=C3O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O11/c19-6-1-9(21)17(10(22)2-6)28-7-3-11(23)18(12(24)4-7)29-13-5-8(20)14(25)16(27)15(13)26/h1-5,19-27H

> <INCHI_KEY>
YECXRBGUFSWKHO-UHFFFAOYSA-N

> <FORMULA>
C18H14O11

> <MOLECULAR_WEIGHT>
406.299

> <EXACT_MASS>
406.053611271

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86250585384916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.2417322869999996

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.30236984213098

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.96925960671611

> <JCHEM_PKA_STRONGEST_BASIC>
-5.745492228558084

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
96.3677

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    8                                                       
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    2                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₄O₁₁

Average Mass

406.2990 Da

Monoisotopic Mass

406.05361 Da

IUPAC Name

5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol

Traditional Name

5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(OC2=CC(O)=C(OC3=CC(O)=C(O)C(O)=C3O)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C18H14O11/c19-6-1-9(21)17(10(22)2-6)28-7-3-11(23)18(12(24)4-7)29-13-5-8(20)14(25)16(27)15(13)26/h1-5,19-27H

InChI Key

YECXRBGUFSWKHO-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
Sargassum spinuligerum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Diphenylether
Diaryl ether
5-unsubstituted pyrrogallol
Benzenetriol
Phloroglucinol derivative
Phenoxy compound
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.21	ALOGPS
logP	2.24	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.97	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	200.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.37 m³·mol⁻¹	ChemAxon
Polarizability	35.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

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

132556790

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol (NP0159695)

MOL for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

3D MOL for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

3D SDF for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

3D-SDF for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

PDB for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

3D PDB for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

SMILES for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

INCHI for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

Structure for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)

3D Structure for NP0159695 (5-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,2,3,4-tetrol)