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Showing NP-Card for Compound 9 (NP0332595)

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Record Information
Version1.0
Created at2024-03-06 08:18:42 UTC
Updated at2024-04-19 10:12:10 UTC
NP-MRD IDNP0332595
Secondary Accession NumbersNone
Natural Product Identification
Common NameCompound 9
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332595 (Compound 9)


  Mrv2104 12212312032D          

 34 36  0  0  1  0            999 V2000
    1.3588   -0.9088    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
    0.9172   -2.2678    0.0000 C   0  0  2  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
    0.7037   -1.4709    0.0000 H   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
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 10 19  1  0  0  0  0
  4 20  1  6  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  1  0  0  0
  3 24  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 25 34  1  0  0  0  0
M  END
Download

3D MOL for NP0332595 (Compound 9)

Download
3D SDF for NP0332595 (Compound 9)

  Mrv2104 12212312032D          

 34 36  0  0  1  0            999 V2000
    1.3588   -0.9088    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
    0.9172   -2.2678    0.0000 C   0  0  2  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
    0.7037   -1.4709    0.0000 H   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
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 10 19  1  0  0  0  0
  4 20  1  6  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  1  0  0  0
  3 24  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CO[C@@H](C2=CC(OC)=C(OC)C=C2)[C@]1([H])CO)[C@H](OCOC)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-26-14-32-24(16-7-9-20(28-3)22(11-16)30-5)18-13-31-23(17(18)12-25)15-6-8-19(27-2)21(10-15)29-4/h6-11,17-18,23-25H,12-14H2,1-5H3/t17-,18+,23+,24-/m1/s1

> <INCHI_KEY>
OULUSHUCNONZOD-HJOCRKTISA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.512

> <EXACT_MASS>
448.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.9224415748187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.114096024666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.35990722113507

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6413765814755203

> <JCHEM_POLAR_SURFACE_AREA>
84.84000000000002

> <JCHEM_REFRACTIVITY>
118.1791

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332595 (Compound 9)
Download
PDB for NP0332595 (Compound 9)
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  O   UNK     0       2.536  -1.696   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.857  -3.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.712  -4.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.873  -5.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.207  -6.535   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.540  -5.765   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.874  -6.535   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.208  -5.765   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.541  -6.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.207  -8.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.540  -8.845   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.540 -10.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.207 -11.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.207 -12.695   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.873 -13.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.873 -10.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.539 -11.155   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.794 -10.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.873  -8.845   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       3.165  -4.926   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       0.466  -6.391   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.564  -5.247   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.314  -2.746   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       0.206  -3.913   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.421  -2.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.952  -2.345   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.579  -0.938   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.110  -0.777   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.736   0.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.673   0.308   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.300   1.714   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.831   1.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.142   0.147   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.485  -1.260   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23   24                                             
CONECT    4    3    5   20   21                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   10                                                       
CONECT   20    4                                                            
CONECT   21    4   22                                                       
CONECT   22   21   24                                                       
CONECT   23    3                                                            
CONECT   24    3   22   25                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Download
3D PDB for NP0332595 (Compound 9)
Download
SMILES for NP0332595 (Compound 9)
[H][C@@]1(CO[C@@H](C2=CC(OC)=C(OC)C=C2)[C@]1([H])CO)[C@H](OCOC)C1=CC=C(OC)C(OC)=C1
Download
INCHI for NP0332595 (Compound 9)
InChI=1S/C24H32O8/c1-26-14-32-24(16-7-9-20(28-3)22(11-16)30-5)18-13-31-23(17(18)12-25)15-6-8-19(27-2)21(10-15)29-4/h6-11,17-18,23-25H,12-14H2,1-5H3/t17-,18+,23+,24-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC24H32O8
Average Mass448.5120 Da
Monoisotopic Mass448.20972 Da
IUPAC Name[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)(methoxymethoxy)methyl]oxolan-3-yl]methanol
Traditional Name[(2R,3S,4R)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)(methoxymethoxy)methyl]oxolan-3-yl]methanol
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CO[C@@H](C2=CC(OC)=C(OC)C=C2)[C@]1([H])CO)[C@H](OCOC)C1=CC=C(OC)C(OC)=C1
InChI Identifier
InChI=1S/C24H32O8/c1-26-14-32-24(16-7-9-20(28-3)22(11-16)30-5)18-13-31-23(17(18)12-25)15-6-8-19(27-2)21(10-15)29-4/h6-11,17-18,23-25H,12-14H2,1-5H3/t17-,18+,23+,24-/m1/s1
InChI KeyOULUSHUCNONZOD-HJOCRKTISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[Carbon13, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental)Not AvailableKeio UniversityHaruhisa Kikuchi2024-03-06View Spectrum
1D NMR[Proton, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)Not AvailableKeio UniversityHaruhisa Kikuchi2024-03-06View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.11ChemAxon
pKa (Strongest Acidic)15.36ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.84 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity118.18 m³·mol⁻¹ChemAxon
Polarizability47.92 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available