NP-MRD: Showing NP-Card for 4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol (NP0162901)

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Record Information

Version

2.0

Created at

2022-09-02 21:24:15 UTC

Updated at

2022-09-02 21:24:16 UTC

NP-MRD ID

NP0162901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol

Description

COCHINCHINENENE A belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol is found in Dracaena cochinchinensis. Based on a literature review very few articles have been published on COCHINCHINENENE A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223242D          

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M  END

     RDKit          3D

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   -0.7145   -5.3625    0.0000 C   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  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  1  0  0  0  0
 10 11  2  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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(CCC1=CC=C(O)C=C1OC)C1=C(OC)C=C(\C=C\C2=CC=C(O)C=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O6/c1-36-28-16-10-24(11-17-28)29(18-12-25-9-15-27(35)21-30(25)37-2)33-31(38-3)19-23(20-32(33)39-4)6-5-22-7-13-26(34)14-8-22/h5-11,13-17,19-21,29,34-35H,12,18H2,1-4H3/b6-5+

> <INCHI_KEY>
IEXCFHSPKFFVGU-AATRIKPKSA-N

> <FORMULA>
C33H34O6

> <MOLECULAR_WEIGHT>
526.629

> <EXACT_MASS>
526.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.52370491903963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-{4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
7.477025571333334

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.906882904112436

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.939289685051243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.233650891393519

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
154.91019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-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      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668 -14.630   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  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    7   20   35                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   24   35                                                       
CONECT   35   34   19   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38    6   39                                                       
CONECT   39   38    3                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄O₆

Average Mass

526.6290 Da

Monoisotopic Mass

526.23554 Da

IUPAC Name

4-(3-{4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol

Traditional Name

4-(3-{4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(CCC1=CC=C(O)C=C1OC)C1=C(OC)C=C(\C=C\C2=CC=C(O)C=C2)C=C1OC

InChI Identifier

InChI=1S/C33H34O6/c1-36-28-16-10-24(11-17-28)29(18-12-25-9-15-27(35)21-30(25)37-2)33-31(38-3)19-23(20-32(33)39-4)6-5-22-7-13-26(34)14-8-22/h5-11,13-17,19-21,29,34-35H,12,18H2,1-4H3/b6-5+

InChI Key

IEXCFHSPKFFVGU-AATRIKPKSA-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
Dracaena cochinchinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Cinnamylphenol
Linear 1,3-diarylpropanoid
Stilbene
Diphenylmethane
P-cymene
Aromatic monoterpenoid
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Monocyclic monoterpenoid
Monoterpenoid
Anisole
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	6.13	ALOGPS
logP	7.48	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	154.91 m³·mol⁻¹	ChemAxon
Polarizability	59.52 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

C00038812

Chemspider ID

23310539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23655742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol (NP0162901)

MOL for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

3D MOL for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

3D SDF for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

3D-SDF for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

PDB for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

3D PDB for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

SMILES for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

INCHI for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

Structure for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)

3D Structure for NP0162901 (4-(3-{4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl}-3-(4-methoxyphenyl)propyl)-3-methoxyphenol)