NP-MRD: Showing NP-Card for 3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one (NP0215747)

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Record Information

Version

2.0

Created at

2022-09-05 15:27:54 UTC

Updated at

2022-09-05 15:27:55 UTC

NP-MRD ID

NP0215747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one

Description

3-[8-(3-Ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)prop-2-en-1-one belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. 3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one is found in Sophora tonkinensis. Based on a literature review very few articles have been published on 3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)prop-2-en-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217272D          

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M  END

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M  END


  Mrv1652309052217272D          

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   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 19 28  1  0  0  0  0
 11 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(C)(C)CCC1=CC(C=CC(=O)C2=CC=C3OC(C)(C)CCC3=C2O)=CC2=C1OC(C)(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O5/c1-8-35-30(2,3)16-13-22-19-21(20-23-14-17-32(6,7)37-29(22)23)9-11-26(33)24-10-12-27-25(28(24)34)15-18-31(4,5)36-27/h9-12,19-20,34H,8,13-18H2,1-7H3

> <INCHI_KEY>
PMAOQTKMMBMWDG-UHFFFAOYSA-N

> <FORMULA>
C32H42O5

> <MOLECULAR_WEIGHT>
506.683

> <EXACT_MASS>
506.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.56575944800202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)prop-2-en-1-one

> <JCHEM_LOGP>
7.947601438666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.645545644099105

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4485077444889525

> <JCHEM_PKA_STRONGEST_BASIC>
-4.019523434711691

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
150.44819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.875   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.795   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.680  -8.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.659  -8.880   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.141   2.987   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.151   1.273   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   19                                                       
CONECT   29   11   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30    9   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   30                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₅

Average Mass

506.6830 Da

Monoisotopic Mass

506.30322 Da

IUPAC Name

3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)prop-2-en-1-one

Traditional Name

3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

CCOC(C)(C)CCC1=CC(C=CC(=O)C2=CC=C3OC(C)(C)CCC3=C2O)=CC2=C1OC(C)(C)CC2

InChI Identifier

InChI=1S/C32H42O5/c1-8-35-30(2,3)16-13-22-19-21(20-23-14-17-32(6,7)37-29(22)23)9-11-26(33)24-10-12-27-25(28(24)34)15-18-31(4,5)36-27/h9-12,19-20,34H,8,13-18H2,1-7H3

InChI Key

PMAOQTKMMBMWDG-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
Sophora tonkinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Styrene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.95	ChemAxon
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.45 m³·mol⁻¹	ChemAxon
Polarizability	60.57 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

162978951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one (NP0215747)

MOL for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

3D MOL for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

3D SDF for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

3D-SDF for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

PDB for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

3D PDB for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

SMILES for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

INCHI for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

Structure for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)

3D Structure for NP0215747 (3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)prop-2-en-1-one)