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Showing NP-Card for 3,4,5,4'-Tetramethoxystilbene (NP0334278)

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Record Information
Version2.0
Created at2024-09-09 22:57:51 UTC
Updated at2024-09-09 22:57:51 UTC
NP-MRD IDNP0334278
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4,5,4'-Tetramethoxystilbene
DescriptionA polyphenol metabolite detected in biological fluids [PhenolExplorer]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334278 (3,4,5,4'-Tetramethoxystilbene)


  Mrv1533007131514022D          

 24 25  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    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
    2.1434   -5.3625    0.0000 C   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
    1.4289   -6.6000    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
M  END
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3D MOL for NP0334278 (3,4,5,4'-Tetramethoxystilbene)

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3D SDF for NP0334278 (3,4,5,4'-Tetramethoxystilbene)

  Mrv1533007131514022D          

 24 25  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    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
    2.1434   -5.3625    0.0000 C   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
    1.4289   -6.6000    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(OC)C(OC)=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b6-5+

> <INCHI_KEY>
GGFQQRXTLIJXNY-AATRIKPKSA-N

> <FORMULA>
C18H20O4

> <MOLECULAR_WEIGHT>
300.354

> <EXACT_MASS>
300.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71439693555253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.6824017886666667

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.29398163686358

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
87.36560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0334278 (3,4,5,4'-Tetramethoxystilbene)
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PDB for NP0334278 (3,4,5,4'-Tetramethoxystilbene)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.334 -10.010   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.335  -9.240   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5    6   13   23                                                  
CONECT    6    5   14   24                                                  
CONECT    7    9   13                                                       
CONECT    8   10   13                                                       
CONECT    9    7   15                                                       
CONECT   10    8   15                                                       
CONECT   11   14   16                                                       
CONECT   12   14   17                                                       
CONECT   13    5    7    8                                                  
CONECT   14    6   11   12                                                  
CONECT   15    9   10   19                                                  
CONECT   16   11   18   20                                                  
CONECT   17   12   18   21                                                  
CONECT   18   16   17   22                                                  
CONECT   19    1   15                                                       
CONECT   20    2   16                                                       
CONECT   21    3   17                                                       
CONECT   22    4   18                                                       
CONECT   23    5                                                            
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0334278 (3,4,5,4'-Tetramethoxystilbene)
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SMILES for NP0334278 (3,4,5,4'-Tetramethoxystilbene)
[H]\C(=C(\[H])C1=CC(OC)=C(OC)C(OC)=C1)C1=CC=C(OC)C=C1
Download
INCHI for NP0334278 (3,4,5,4'-Tetramethoxystilbene)
InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b6-5+
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View in JSmol
Synonyms
ValueSource
(e)-3454'-TetramethoxystilbeneChEMBL
10E-344'5-TetramethoxystilbeneChEMBL
1-MTPEMeSH
1-(4-Methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)etheneMeSH
Chemical FormulaC18H20O4
Average Mass300.3540 Da
Monoisotopic Mass300.13616 Da
IUPAC Name1,2,3-trimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
Traditional Name1,2,3-trimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(OC)C(OC)=C1)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b6-5+
InChI KeyGGFQQRXTLIJXNY-AATRIKPKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassStilbenes  
Sub ClassNot Available
Direct ParentStilbenes  
Alternative Parents
Substituents
  • Stilbene
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Styrene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.21ALOGPS
logP3.68ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity87.37 m³·mol⁻¹ChemAxon
Polarizability33.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029988  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5388065  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available