NP-MRD: Showing NP-Card for Hernandial (NP0069308)

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Record Information

Version

2.0

Created at

2022-04-28 14:40:26 UTC

Updated at

2022-04-28 14:40:26 UTC

NP-MRD ID

NP0069308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hernandial

Description

2-(5-Formyl-2-methoxyphenoxy)-4,5-dimethoxybenzaldehyde belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Hernandial is found in Hernandia nymphaeifolia . 2-(5-Formyl-2-methoxyphenoxy)-4,5-dimethoxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.3625   -2.5155    2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -1.3921    1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.0690    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -1.8144    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -1.4842    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -2.3203    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -3.2954    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -0.4030   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.0128   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.4210   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.5733    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.0182    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.1686    2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    0.9026    3.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    1.3279    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.1807   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.7380   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.5872   -2.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    0.9032   -3.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    0.3543   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    0.0134   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    0.7687   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    1.8935   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773   -2.7312    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -2.2683    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -3.4467    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -2.6788    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -2.1066    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.3462    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    1.5140    3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    1.6834    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    1.4151   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    0.2935   -3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.6732   -4.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    1.9609   -3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    1.2110   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    2.2460   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.7455   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    1.5989   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 12  2  0
 12 13  1  0
 13 14  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21  3  2  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 10 17  1  0
  5  8  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 16 32  1  0
 15 31  1  0
 13 30  1  0
 11 29  1  0
 20 36  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
M  END


  Mrv1533004161504202D          

 23 24  0  0  0  0            999 V2000
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    1.4289   -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
    2.1434   -1.2375    0.0000 O   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  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0069308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=O)C=C1OC1=CC(OC)=C(OC)C=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O6/c1-20-13-5-4-11(9-18)6-17(13)23-14-8-16(22-3)15(21-2)7-12(14)10-19/h4-10H,1-3H3

> <INCHI_KEY>
YYGSGVZGXFWVMM-UHFFFAOYSA-N

> <FORMULA>
C17H16O6

> <MOLECULAR_WEIGHT>
316.309

> <EXACT_MASS>
316.094688235

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.44935826845601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-formyl-2-methoxyphenoxy)-4,5-dimethoxybenzaldehyde

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.4255238913333335

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6774399385153598

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
84.85640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-formyl-2-methoxyphenoxy)-4,5-dimethoxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆O₆

Average Mass

316.3090 Da

Monoisotopic Mass

316.09469 Da

IUPAC Name

2-(5-formyl-2-methoxyphenoxy)-4,5-dimethoxybenzaldehyde

Traditional Name

2-(5-formyl-2-methoxyphenoxy)-4,5-dimethoxybenzaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=O)C=C1OC1=CC(OC)=C(OC)C=C1C=O

InChI Identifier

InChI=1S/C17H16O6/c1-20-13-5-4-11(9-18)6-17(13)23-14-8-16(22-3)15(21-2)7-12(14)10-19/h4-10H,1-3H3

InChI Key

YYGSGVZGXFWVMM-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
Hernandia nymphaeifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Benzaldehyde
Benzoyl
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aryl-aldehyde
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Aldehyde
Hydrocarbon derivative
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	2.47	ALOGPS
logP	2.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.86 m³·mol⁻¹	ChemAxon
Polarizability	31.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

291716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hernandial (NP0069308)

MOL for NP0069308 (Hernandial)

3D MOL for NP0069308 (Hernandial)

3D SDF for NP0069308 (Hernandial)

3D-SDF for NP0069308 (Hernandial)

PDB for NP0069308 (Hernandial)

3D PDB for NP0069308 (Hernandial)

SMILES for NP0069308 (Hernandial)

INCHI for NP0069308 (Hernandial)

Structure for NP0069308 (Hernandial)

3D Structure for NP0069308 (Hernandial)