NP-MRD: Showing NP-Card for 2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone (NP0055318)

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Record Information

Version

2.0

Created at

2022-04-28 01:24:40 UTC

Updated at

2022-04-28 01:24:40 UTC

NP-MRD ID

NP0055318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone

Description

3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one is considered to be a flavonoid lipid molecule. 2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone is found in Iryanthera juruensis , Iryanthera laevis, Iryanthera lancifolia and Iryanthera sagotiana. 3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.0559   -0.2542   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188   -0.0408   -1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    0.0637   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -0.0433    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    0.0550    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007   -0.0526    2.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.2640    2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.3822    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    0.5830    1.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    0.2795    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    0.4132   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.2635   -2.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    0.6901   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -0.5926   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -0.3792   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.4139   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -0.2154   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786    0.0262   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    0.0653    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -0.1360    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153    0.3219    1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629    0.1112    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    0.2592    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325   -1.2140   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    0.5747   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215   -0.1047   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -0.2110    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   -0.9167    3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    0.3544    3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6840    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.5030   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    1.1168   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -1.3088   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.1122    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.5990   -2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.2473   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.1020    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    0.8624    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868   -0.9296    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 10  3  1  0
 20 15  1  0
 19 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 22 38  1  0
 22 39  1  0
 20 37  1  0
M  END

  Mrv1533004241504262D          

 23 25  0  0  0  0            999 V2000
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  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
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(O)=C1C(=O)CCC1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h3,5-8,18,20H,2,4,9H2,1H3

> <INCHI_KEY>
IHHOUZQOMVPTMQ-UHFFFAOYSA-N

> <FORMULA>
C17H16O6

> <MOLECULAR_WEIGHT>
316.309

> <EXACT_MASS>
316.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25002514986437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.3182333779999995

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.898908698237431

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.925397067573781

> <JCHEM_PKA_STRONGEST_BASIC>
-4.51009695185146

> <JCHEM_POLAR_SURFACE_AREA>
85.22

> <JCHEM_REFRACTIVITY>
81.97560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.925  12.853   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆O₆

Average Mass

316.3090 Da

Monoisotopic Mass

316.09469 Da

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(O)=C1C(=O)CCC1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C17H16O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h3,5-8,18,20H,2,4,9H2,1H3

InChI Key

IHHOUZQOMVPTMQ-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Iryanthera juruensis	Plant	KNApSAcK
Iryanthera laevis	Plant	KNApSAcK
Iryanthera lancifolia	LOTUS Database	35616633
Iryanthera sagotiana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone 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'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Alkyl-phenylketone
Butyrophenone
Methoxyphenol
Benzodioxole
Phenylketone
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Resorcinol
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120540 )

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	2.77	ALOGPS
logP	3.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.98 m³·mol⁻¹	ChemAxon
Polarizability	32.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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HMDB ID

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Showing NP-Card for 2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone (NP0055318)

MOL for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

3D MOL for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

3D SDF for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

3D-SDF for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

PDB for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

3D PDB for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

SMILES for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

INCHI for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

Structure for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)

3D Structure for NP0055318 (2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone)