NP-MRD: Showing NP-Card for 3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0294786)

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Record Information

Version

1.0

Created at

2022-09-10 03:29:20 UTC

Updated at

2022-09-10 03:29:20 UTC

NP-MRD ID

NP0294786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

Description

3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is found in Himanthalia elongata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205292D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309102205292D          

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   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 33 43  2  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
  7 45  2  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(OC2=C(OC3=C(O)C=C(O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O15/c31-11-1-12(32)3-16(2-11)43-30-23(44-28-20(39)6-14(34)7-21(28)40)8-15(35)9-24(30)45-29-22(41)10-19(38)26(27(29)42)25-17(36)4-13(33)5-18(25)37/h1-10,31-42H

> <INCHI_KEY>
JVJGEVVFOZNAEW-UHFFFAOYSA-N

> <FORMULA>
C30H22O15

> <MOLECULAR_WEIGHT>
622.491

> <EXACT_MASS>
622.095870008

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.56180968527197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

> <JCHEM_LOGP>
4.478548867

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.867382499787661

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.166580340397872

> <JCHEM_PKA_STRONGEST_BASIC>
-5.44032129524346

> <JCHEM_POLAR_SURFACE_AREA>
270.44999999999993

> <JCHEM_REFRACTIVITY>
153.6874

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.471  -4.459   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    9   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   43                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   34   42                                                  
CONECT   42   41                                                            
CONECT   43   33   27   44                                                  
CONECT   44   43                                                            
CONECT   45    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₁₅

Average Mass

622.4910 Da

Monoisotopic Mass

622.09587 Da

IUPAC Name

3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

Traditional Name

3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

CAS Registry Number

Not Available

SMILES

OC1=CC(OC2=C(OC3=C(O)C=C(O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1

InChI Identifier

InChI=1S/C30H22O15/c31-11-1-12(32)3-16(2-11)43-30-23(44-28-20(39)6-14(34)7-21(28)40)8-15(35)9-24(30)45-29-22(41)10-19(38)26(27(29)42)25-17(36)4-13(33)5-18(25)37/h1-10,31-42H

InChI Key

JVJGEVVFOZNAEW-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
Himanthalia elongata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.48	ChemAxon
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	270.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.69 m³·mol⁻¹	ChemAxon
Polarizability	57.56 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	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0294786)

MOL for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D MOL for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D SDF for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D-SDF for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

PDB for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D PDB for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

SMILES for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

INCHI for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

Structure for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D Structure for NP0294786 (3-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)