NP-MRD: Showing NP-Card for Compound 11 (NP0332273)

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Record Information

Version

2.0

Created at

2023-12-21 12:02:25 UTC

Updated at

2024-09-03 04:18:40 UTC

NP-MRD ID

NP0332273

Natural Product DOI

https://doi.org/10.57994/1468

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Compound 11

Description

Based on a literature review very few articles have been published on Compound 11.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12212312022D          

 35 37  0  0  1  0            999 V2000
    0.7037   -1.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -2.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0034   -3.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7179   -3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -6.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -7.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -5.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -2.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -2.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -1.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -2.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2253   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  9 18  1  0  0  0  0
  3 19  1  6  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
  2 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
M  END


  Mrv2104 12212312022D          

 35 37  0  0  1  0            999 V2000
    0.7037   -1.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -2.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0034   -3.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7179   -3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -6.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -7.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -5.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -2.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -2.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -1.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -2.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2253   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  9 18  1  0  0  0  0
  3 19  1  6  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
  2 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332273

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC#N)[C@@H](OC[C@]1([H])[C@H](OCOC)C1=CC=C(OC)C(OC)=C1)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO7/c1-27-15-33-25(17-7-9-21(29-3)23(13-17)31-5)19-14-32-24(18(19)10-11-26)16-6-8-20(28-2)22(12-16)30-4/h6-9,12-13,18-19,24-25H,10,14-15H2,1-5H3/t18-,19+,24+,25-/m1/s1

> <INCHI_KEY>
NFOMCEBQACFSCE-QIMADWELSA-N

> <FORMULA>
C25H31NO7

> <MOLECULAR_WEIGHT>
457.523

> <EXACT_MASS>
457.210052342

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.82116775931202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)(methoxymethoxy)methyl]oxolan-3-yl]acetonitrile

> <JCHEM_LOGP>
2.6914936810000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.669552819910639

> <JCHEM_POLAR_SURFACE_AREA>
88.4

> <JCHEM_REFRACTIVITY>
121.5949

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)(methoxymethoxy)methyl]oxolan-3-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-DEC-23         0                                  
HETATM    1  H   UNK     0       1.314  -2.746   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.712  -4.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.873  -5.765   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.207  -6.535   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.540  -5.765   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.874  -6.535   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.208  -5.765   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.541  -6.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.207  -8.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.540  -8.845   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.540 -10.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.207 -11.155   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.207 -12.695   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.873 -13.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.873 -10.385   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.539 -11.155   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.794 -10.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.873  -8.845   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       3.165  -4.926   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       0.466  -6.391   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.564  -5.247   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.857  -3.203   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.321  -3.679   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.786  -4.154   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.206  -3.913   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.421  -2.506   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.952  -2.345   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.579  -0.938   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.110  -0.777   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.736   0.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.673   0.308   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.300   1.714   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.831   1.875   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.142   0.147   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.485  -1.260   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22   25                                             
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    9                                                       
CONECT   19    3                                                            
CONECT   20    3   21                                                       
CONECT   21   20   25                                                       
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    2   21   26                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   26                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁NO₇

Average Mass

457.5230 Da

Monoisotopic Mass

457.21005 Da

IUPAC Name

2-[(2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)(methoxymethoxy)methyl]oxolan-3-yl]acetonitrile

Traditional Name

2-[(2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)(methoxymethoxy)methyl]oxolan-3-yl]acetonitrile

CAS Registry Number

Not Available

SMILES

[H][C@]1(CC#N)[C@@H](OC[C@]1([H])[C@H](OCOC)C1=CC=C(OC)C(OC)=C1)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C25H31NO7/c1-27-15-33-25(17-7-9-21(29-3)23(13-17)31-5)19-14-32-24(18(19)10-11-26)16-6-8-20(28-2)22(12-16)30-4/h6-9,12-13,18-19,24-25H,10,14-15H2,1-5H3/t18-,19+,24+,25-/m1/s1

InChI Key

NFOMCEBQACFSCE-QIMADWELSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
COSY NMR	[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	Proton NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	Carbon¹³ NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	halkiku@keio.jp	Keio University	Haruhisa Kikuchi	2024-05-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	halkiku@keio.jp	Keio University	Haruhisa Kikuchi	2024-05-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	2.69	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.59 m³·mol⁻¹	ChemAxon
Polarizability	48.82 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	Yes	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

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Showing NP-Card for Compound 11 (NP0332273)

MOL for NP0332273 (Compound 11)

3D MOL for NP0332273 (Compound 11)

3D SDF for NP0332273 (Compound 11)

3D-SDF for NP0332273 (Compound 11)

PDB for NP0332273 (Compound 11)

3D PDB for NP0332273 (Compound 11)

SMILES for NP0332273 (Compound 11)

INCHI for NP0332273 (Compound 11)

Structure for NP0332273 (Compound 11)

3D Structure for NP0332273 (Compound 11)