NP-MRD: Showing NP-Card for hypophane (NP0270959)

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Record Information

Version

2.0

Created at

2022-09-08 17:05:01 UTC

Updated at

2022-09-08 17:05:02 UTC

NP-MRD ID

NP0270959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hypophane

Description

SCHEMBL14642751 belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. hypophane is found in Litsea hypophaea. SCHEMBL14642751 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.0333    1.6666   -1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    0.6047   -2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    0.1619   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -0.8855   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -1.4036   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -2.4229   -1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -3.3964   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.8142    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -1.3839    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -1.1216    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    0.3431    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    0.4069    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.5431    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    0.5801    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4803    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    0.5225   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    0.6922    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    0.3397   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    0.2386   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.1139   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.3073   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    0.2380    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    0.8337    2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    1.9352    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.7380    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0906    1.4115   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    2.5384   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740    2.0996   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -1.3459   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -3.1100   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -4.3233   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -3.9275   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.9894    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -2.4946    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -1.7313    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -1.4757    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    0.7763    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.8849    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    0.6234    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    0.6988    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    0.6525    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    1.7308    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902   -0.0117    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.0368   -3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -0.7282   -3.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -0.0526   -3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.2061   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    1.5806    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300    2.6638    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    2.3994    3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    1.5698    0.3425 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
 21 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv1533004161519102D          

 25 26  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    2.1434   -6.1875    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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 O   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
    2.1434   -2.8875    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
  6  7  1  0  0  0  0
  5  8  2  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  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  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 12 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(CCCC2=CC=C(OC)C(OC)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-21-15-12-18(23-3)16(19(13-15)24-4)8-6-7-14-9-10-17(22-2)20(11-14)25-5/h9-13H,6-8H2,1-5H3

> <INCHI_KEY>
BSSWLCWIFXNYDF-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.577415578873364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(3,4-dimethoxyphenyl)propyl]-1,3,5-trimethoxybenzene

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.165820844666667

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.162029076936733

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
97.31320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypophane

> <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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -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  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   12                                                       
CONECT   22    8   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22    3                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₅

Average Mass

346.4230 Da

Monoisotopic Mass

346.17802 Da

IUPAC Name

2-[3-(3,4-dimethoxyphenyl)propyl]-1,3,5-trimethoxybenzene

Traditional Name

hypophane

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(CCCC2=CC=C(OC)C(OC)=C2)C(OC)=C1

InChI Identifier

InChI=1S/C20H26O5/c1-21-15-12-18(23-3)16(19(13-15)24-4)8-6-7-14-9-10-17(22-2)20(11-14)25-5/h9-13H,6-8H2,1-5H3

InChI Key

BSSWLCWIFXNYDF-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
Litsea hypophaea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	4.08	ALOGPS
logP	4.17	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.31 m³·mol⁻¹	ChemAxon
Polarizability	38.58 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

71229208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hypophane (NP0270959)

MOL for NP0270959 (hypophane)

3D MOL for NP0270959 (hypophane)

3D SDF for NP0270959 (hypophane)

3D-SDF for NP0270959 (hypophane)

PDB for NP0270959 (hypophane)

3D PDB for NP0270959 (hypophane)

SMILES for NP0270959 (hypophane)

INCHI for NP0270959 (hypophane)

Structure for NP0270959 (hypophane)

3D Structure for NP0270959 (hypophane)