NP-MRD: Showing NP-Card for 4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol (NP0156258)

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Record Information

Version

2.0

Created at

2022-09-02 13:26:37 UTC

Updated at

2022-09-02 13:26:37 UTC

NP-MRD ID

NP0156258

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol

Description

CHEMBL3337988 belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol is found in Dendrobium fimbriatum. Based on a literature review very few articles have been published on CHEMBL3337988.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215262D          

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M  END

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  Mrv1652309022215262D          

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    5.1585   -5.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -4.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -6.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -7.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -6.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -5.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -6.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -5.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -4.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -4.3469    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
  5  6  1  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  1  0  0  0  0
 13 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 22 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCC2=CC(O)=CC(OC)=C2CC2=C(CCC3=CC=C(O)C(OC)=C3)C=C(O)C=C2OC)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O8/c1-38-30-17-24(34)15-22(9-5-20-7-11-28(36)32(13-20)40-3)26(30)19-27-23(16-25(35)18-31(27)39-2)10-6-21-8-12-29(37)33(14-21)41-4/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3

> <INCHI_KEY>
UGXICHSLUREHPI-UHFFFAOYSA-N

> <FORMULA>
C33H36O8

> <MOLECULAR_WEIGHT>
560.643

> <EXACT_MASS>
560.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.50097819202391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
7.292818877666665

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.80327747417149

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33072750838256

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262985026870551

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
158.24799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol

> <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  C   UNK     0      -8.441  -5.804   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.108  -6.574   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.108  -8.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.774  -8.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.774 -10.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.440 -11.194   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.107 -10.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.107  -8.884   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.440  -8.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.440  -6.574   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.774  -5.804   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.107  -5.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.773  -6.574   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.439  -5.804   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.894  -6.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.773  -8.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.439  -8.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.037 -10.349   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.543 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.573  -9.525   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.080  -9.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.110  -8.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.634  -7.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.665  -6.091   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.171  -6.411   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.202  -5.267   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.647  -7.876   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.153  -8.196   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.629  -9.661   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.617  -9.021   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.019 -12.134   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.988 -13.278   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.464 -14.743   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.518 -12.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.994 -11.493   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.500 -11.173   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.531 -12.318   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.108 -11.194   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.441 -10.424   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.441  -8.884   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.775  -8.114   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   22                                                       
CONECT   31   19   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   18   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38    5   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    3   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₆O₈

Average Mass

560.6430 Da

Monoisotopic Mass

560.24102 Da

IUPAC Name

4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol

Traditional Name

4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(CCC2=CC(O)=CC(OC)=C2CC2=C(CCC3=CC=C(O)C(OC)=C3)C=C(O)C=C2OC)=CC=C1O

InChI Identifier

InChI=1S/C33H36O8/c1-38-30-17-24(34)15-22(9-5-20-7-11-28(36)32(13-20)40-3)26(30)19-27-23(16-25(35)18-31(27)39-2)10-6-21-8-12-29(37)33(14-21)41-4/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3

InChI Key

UGXICHSLUREHPI-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
Dendrobium fimbriatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Organic oxygen 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	5.33	ALOGPS
logP	7.29	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	158.25 m³·mol⁻¹	ChemAxon
Polarizability	60.5 Å³	ChemAxon
Number of Rings	4	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

58119081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118715050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol (NP0156258)

MOL for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

3D MOL for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

3D SDF for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

3D-SDF for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

PDB for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

3D PDB for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

SMILES for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

INCHI for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

Structure for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)

3D Structure for NP0156258 (4-({4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-methoxyphenyl}methyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol)