NP-MRD: Showing NP-Card for Desoxyanisoin (NP0138481)

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Record Information

Version

1.0

Created at

2022-06-29 17:31:28 UTC

Updated at

2022-06-29 17:31:28 UTC

NP-MRD ID

NP0138481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Desoxyanisoin

Description

Desoxyanisoin belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Desoxyanisoin is found in Myroxylon peruiferum. It was first documented in 1961 (PMID: 13926651). Based on a literature review very few articles have been published on Desoxyanisoin.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.5867    1.6819   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    0.8662    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    0.4444    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    0.8208   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.4018   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -0.4009    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -0.8532   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    0.0360    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    1.0877    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.2387    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    0.6182    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    0.3362    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.7986    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9949   -1.0512   -0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970   -0.1083    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.6638   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -1.3782   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.7744    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -0.3558    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    2.5361   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777    2.1642    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    1.1181   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    1.4512   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.7026   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -1.0812   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -1.8438    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    1.5132    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328    1.0113    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826    0.8859   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9339   -0.4722    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628    0.0500    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.5705   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -2.0479   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.4063    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -0.6808    2.4527 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END


  Mrv1652306292219312D          

 19 20  0  0  0  0            999 V2000
    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 O   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC(=O)C2=CC=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3

> <INCHI_KEY>
SICBLYCPRWNHHP-UHFFFAOYSA-N

> <FORMULA>
C16H16O3

> <MOLECULAR_WEIGHT>
256.301

> <EXACT_MASS>
256.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.710193648697526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-bis(4-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.0498906230000005

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.770814523472037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.530254931604042

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
74.10910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis(4-methoxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   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  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₃

Average Mass

256.3010 Da

Monoisotopic Mass

256.10994 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

120-44-5

SMILES

COC1=CC=C(CC(=O)C2=CC=C(OC)C=C2)C=C1

InChI Identifier

InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3

InChI Key

SICBLYCPRWNHHP-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
Myroxylon peruiferum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Alkyl-phenylketone
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Ether
Hydrocarbon derivative
Organic oxygen compound
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

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

60468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

VOLOVEL'SKII LN: [Synthesis of 1,1,2-tri-(p-anisyl)-2-chloroethylene from desoxyanisoin]. Med Prom SSSR. 1961 Dec;12:28-9. [PubMed:13926651 ]

Showing NP-Card for Desoxyanisoin (NP0138481)

MOL for NP0138481 (Desoxyanisoin)

3D MOL for NP0138481 (Desoxyanisoin)

3D SDF for NP0138481 (Desoxyanisoin)

3D-SDF for NP0138481 (Desoxyanisoin)

PDB for NP0138481 (Desoxyanisoin)

3D PDB for NP0138481 (Desoxyanisoin)

SMILES for NP0138481 (Desoxyanisoin)

INCHI for NP0138481 (Desoxyanisoin)

Structure for NP0138481 (Desoxyanisoin)

3D Structure for NP0138481 (Desoxyanisoin)