NP-MRD: Showing NP-Card for 2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione (NP0304271)

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Record Information

Version

2.0

Created at

2022-09-10 19:14:37 UTC

Updated at

2022-09-10 19:14:37 UTC

NP-MRD ID

NP0304271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

Description

2-[(1S,2S)-1-{5-[(1R)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione is found in Dalbergia latifolia. Based on a literature review very few articles have been published on 2-[(1S,2S)-1-{5-[(1R)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221142D          

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M  END

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M  END


  Mrv1652309102221142D          

 40 43  0  0  1  0            999 V2000
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    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 13 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C(=CC1=O)[C@H](C)[C@H](OC1=C(OC)C=C(OC)C(=C1)[C@H](C=C)C1=CC=CC=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H32O7/c1-6-22(23-14-10-11-15-26(23)34)25-17-32(31(39-5)19-29(25)37-3)40-33(21-12-8-7-9-13-21)20(2)24-16-28(36)30(38-4)18-27(24)35/h6-20,22,33-34H,1H2,2-5H3/t20-,22+,33-/m0/s1

> <INCHI_KEY>
IHOXKYWFPSIUHB-UBRWKZKUSA-N

> <FORMULA>
C33H32O7

> <MOLECULAR_WEIGHT>
540.612

> <EXACT_MASS>
540.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.930250249986614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S)-1-{5-[(1R)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
6.405574638666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.259078910246423

> <JCHEM_PKA_STRONGEST_BASIC>
-4.300920728016615

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
155.48669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S)-1-{5-[(1R)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <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  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   15   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32                                                            
CONECT   34   13   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   11   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂O₇

Average Mass

540.6120 Da

Monoisotopic Mass

540.21480 Da

IUPAC Name

2-[(1S,2S)-1-{5-[(1R)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

Traditional Name

2-[(1S,2S)-1-{5-[(1R)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C(=CC1=O)[C@H](C)[C@H](OC1=C(OC)C=C(OC)C(=C1)[C@H](C=C)C1=CC=CC=C1O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H32O7/c1-6-22(23-14-10-11-15-26(23)34)25-17-32(31(39-5)19-29(25)37-3)40-33(21-12-8-7-9-13-21)20(2)24-16-28(36)30(38-4)18-27(24)35/h6-20,22,33-34H,1H2,2-5H3/t20-,22+,33-/m0/s1

InChI Key

IHOXKYWFPSIUHB-UBRWKZKUSA-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
Dalbergia latifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
M-dimethoxybenzene
Dimethoxybenzene
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
P-benzoquinone
Quinone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Vinylogous ester
Ketone
Cyclic ketone
Ether
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
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	6.41	ChemAxon
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	155.49 m³·mol⁻¹	ChemAxon
Polarizability	56.93 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

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

163036242

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione (NP0304271)

MOL for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

PDB for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

SMILES for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

INCHI for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

Structure for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0304271 (2-[(1s,2s)-1-{5-[(1r)-1-(2-hydroxyphenyl)prop-2-en-1-yl]-2,4-dimethoxyphenoxy}-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione)