NP-MRD: Showing NP-Card for 6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol (NP0330036)

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Record Information

Version

2.0

Created at

2022-09-12 15:01:02 UTC

Updated at

2022-09-12 15:01:03 UTC

NP-MRD ID

NP0330036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol

Description

6-[3-(2-Hydroxy-4-methoxy-5-methylphenyl)propyl]-2H-1,3-benzodioxol-5-ol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2H-1,3-benzodioxol-5-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -5.0931    1.9178    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    1.7222    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    0.7596    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    0.0017    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -0.9555    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -1.6807    2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.1653   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -2.1428   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -1.7481   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.5179   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.2258   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    0.7671   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    1.0801    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    0.3835   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -0.6081   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -0.9276   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -1.9302   -2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.8681    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    1.5946    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    2.0040    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.3892   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    0.5513   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    1.3732   -1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948    0.9922    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    2.2516    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    2.6859    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    0.1733    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -2.3840    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -3.1206   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -2.3665   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -2.5868   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.5693    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.3503   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.6648   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    1.3501    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -1.1548   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -2.2669   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    0.9541    2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    2.4467    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.5409   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    2.3959   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    0.8793   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    1.4431   -1.7638 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
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 16 11  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 19 38  1  0
 19 39  1  0
 15 36  1  0
 17 37  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
M  END


  Mrv1652309122217012D          

 23 25  0  0  0  0            999 V2000
    7.0714    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(CCCC2=CC3=C(OCO3)C=C2O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O5/c1-11-6-12(14(19)8-16(11)21-2)4-3-5-13-7-17-18(9-15(13)20)23-10-22-17/h6-9,19-20H,3-5,10H2,1-2H3

> <INCHI_KEY>
FJKDKGIGQHDXSZ-UHFFFAOYSA-N

> <FORMULA>
C18H20O5

> <MOLECULAR_WEIGHT>
316.353

> <EXACT_MASS>
316.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01287056787417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2H-1,3-benzodioxol-5-ol

> <JCHEM_LOGP>
4.3260301210000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.386153978353775

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.779283544966662

> <JCHEM_PKA_STRONGEST_BASIC>
-4.476712650075206

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
86.23030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2H-1,3-benzodioxol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.200   5.923   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.200   4.383   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.866   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.866   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.533  -0.237   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.533   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.533   5.923   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   13                                                       
CONECT   21    7   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀O₅

Average Mass

316.3530 Da

Monoisotopic Mass

316.13107 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(CCCC2=CC3=C(OCO3)C=C2O)C=C1C

InChI Identifier

InChI=1S/C18H20O5/c1-11-6-12(14(19)8-16(11)21-2)4-3-5-13-7-17-18(9-15(13)20)23-10-22-17/h6-9,19-20H,3-5,10H2,1-2H3

InChI Key

FJKDKGIGQHDXSZ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Benzodioxole
Anisole
Phenoxy compound
P-cresol
Phenol ether
Methoxybenzene
Toluene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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

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

14213548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol (NP0330036)

MOL for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

3D MOL for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

3D SDF for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

3D-SDF for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

PDB for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

3D PDB for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

SMILES for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

INCHI for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

Structure for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)

3D Structure for NP0330036 (6-[3-(2-hydroxy-4-methoxy-5-methylphenyl)propyl]-2h-1,3-benzodioxol-5-ol)