NP-MRD: Showing NP-Card for (-)-Zuonin A (NP0024256)

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Record Information

Version

2.0

Created at

2021-06-19 16:41:30 UTC

Updated at

2021-06-29 23:48:27 UTC

NP-MRD ID

NP0024256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Zuonin A

Provided By

JEOL Database JEOL Logo

Description

ZUIHONIN A is also known as zuonin a. (-)-Zuonin A is found in Aristolochia chilensis, Aristolochia triangularis, Chamaecyparis obtusa, Chamaecyparis obtusa var. formosana, Himantandra baccata, Holostylis reniformis, Machilus japonica, Machilus thunbergii , Magnolia denudata , Magnolia kachirachirai, Piper kadsura, Piper schmidtii, Saururus cernuus, Saururus chinensis , Talauma hodgsonii , Virola oleifera and Virola surinamensis . (-)-Zuonin A was first documented in 2002 (Kuo, Y.-H., et al.). Based on a literature review very few articles have been published on ZUIHONIN A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118413D          

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     RDKit          3D

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  6 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)[C@]1([H])O[C@@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19-,20-/m1/s1

> <INCHI_KEY>
QFUXQRHAJWXPGP-BINDOVRGSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1153792156633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2R,3S,4R,5R)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.075239864333334

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.024051586120543

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
89.59610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,3S,4R,5R)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -2.0174   -1.5328    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -0.6060   -1.1379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4625   -0.7281   -1.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0720   -2.1313   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -2.6020   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -3.9042   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -4.7144   -2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -4.2710   -3.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -2.9930   -2.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -5.2227   -3.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -6.3150   -3.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -6.0010   -2.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    0.1111   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.0754   -0.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1649    2.4768   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    2.8586   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    4.1605   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    5.0611   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    4.7057    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    3.4300    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    5.7391    1.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    6.7828    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    6.3622   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.8798   -0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8378    1.3413    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -1.3629    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.5842   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.3900    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -0.8212   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -0.2701   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.9455   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -4.2625   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -2.6732   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -7.1727   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -6.5933   -4.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.8210    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    2.1294   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    4.4503   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    3.1821    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    7.1281    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    7.6205    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    1.4468   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.0550   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    0.9162    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    2.4312    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 24 14  1  0
 14 13  1  0
 13  3  1  0
  3  2  1  0
 22 23  1  0
 24 25  1  0
 23 18  1  0
  2  1  1  0
 12 11  1  0
  3  4  1  0
 11 10  1  0
 14 15  1  0
 10  8  1  0
 15 20  2  0
 20 19  1  0
  8  7  1  0
 18 17  1  0
  2 24  1  0
 17 16  2  0
 16 15  1  0
 18 19  2  0
  4  5  2  0
  7 12  1  0
  5  6  1  0
  6  7  2  0
 19 21  1  0
  8  9  2  0
  9  4  1  0
 22 40  1  0
 22 41  1  0
 11 34  1  0
 11 35  1  0
  2 29  1  6
 24 42  1  6
 14 36  1  1
  3 30  1  6
 25 43  1  0
 25 44  1  0
 25 45  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 20 39  1  0
 17 38  1  0
 16 37  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.017  -1.533   0.071  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.837  -0.606  -1.138  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.463  -0.728  -1.816  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.072  -2.131  -1.996  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.186  -2.602  -1.262  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.670  -3.904  -1.431  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.025  -4.714  -2.338  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.057  -4.271  -3.060  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.555  -2.993  -2.916  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.547  -5.223  -3.899  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.355  -6.315  -3.624  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.353  -6.001  -2.631  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.430   0.111  -1.058  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.355   1.075  -0.325  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.165   2.477  -0.567  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.698   2.859  -1.821  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.157   4.160  -2.049  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.069   5.061  -1.012  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.552   4.706   0.211  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.093   3.430   0.465  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.552   5.739   1.095  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.139   6.783   0.290  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.461   6.362  -1.052  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.810   0.880  -0.770  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.838   1.341   0.253  0.00  0.00           C+0
HETATM   26  H   UNK     0      -2.986  -1.363   0.552  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.002  -2.584  -0.234  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.235  -1.390   0.823  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.642  -0.821  -1.851  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.512  -0.270  -2.814  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.686  -1.946  -0.551  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.524  -4.263  -0.868  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.410  -2.673  -3.502  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.231  -7.173  -3.274  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.863  -6.593  -4.555  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.225   0.821   0.734  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.766   2.129  -2.627  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.570   4.450  -3.009  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.310   3.182   1.441  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.058   7.128   0.779  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.435   7.620   0.235  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.990   1.447  -1.696  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.848   1.055  -0.059  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.650   0.916   1.244  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.819   2.431   0.355  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   24   29                                             
CONECT    3   13    2    4   30                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7   32                                                  
CONECT    7    8   12    6                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8    4   33                                                  
CONECT   10   11    8                                                       
CONECT   11   12   10   34   35                                             
CONECT   12   11    7                                                       
CONECT   13   14    3                                                       
CONECT   14   24   13   15   36                                             
CONECT   15   14   20   16                                                  
CONECT   16   17   15   37                                                  
CONECT   17   18   16   38                                                  
CONECT   18   23   17   19                                                  
CONECT   19   20   18   21                                                  
CONECT   20   15   19   39                                                  
CONECT   21   22   19                                                       
CONECT   22   21   23   40   41                                             
CONECT   23   22   18                                                       
CONECT   24   14   25    2   42                                             
CONECT   25   24   43   44   45                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
   -2.0174   -1.5328    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4625   -0.7281   -1.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0720   -2.1313   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -2.6020   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -3.9042   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -4.7144   -2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -4.2710   -3.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5466   -5.2227   -3.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3527   -6.0010   -2.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
 19 21  1  0
  8  9  2  0
  9  4  1  0
 22 40  1  0
 22 41  1  0
 11 34  1  0
 11 35  1  0
  2 29  1  6
 24 42  1  6
 14 36  1  1
  3 30  1  6
 25 43  1  0
 25 44  1  0
 25 45  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 20 39  1  0
 17 38  1  0
 16 37  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Zuonin a	MeSH

Chemical Formula

C₂₀H₂₀O₅

Average Mass

340.3750 Da

Monoisotopic Mass

340.13107 Da

IUPAC Name

5-[(2R,3S,4R,5R)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

Traditional Name

5-[(2R,3S,4R,5R)-5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)[C@]1([H])O[C@@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19-,20-/m1/s1

InChI Key

QFUXQRHAJWXPGP-BINDOVRGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aristolochia chilensis	LOTUS Database	35616633
Aristolochia triangularis	Plant	KNApSAcK
Chamaecyparis obtusa	LOTUS Database	35616633
Chamaecyparis obtusa var. formosana	JEOL database	Kuo, Y.-H., et al, Chem. Pharm. Bull. 50, 978 (2002)
Himantandra baccata	Plant	KNApSAcK
Holostylis reniformis	Plant	KNApSAcK
Machilus japonica	Plant	KNApSAcK
Machilus thunbergii	Plant	KNApSAcK
Magnolia denudata	Plant	KNApSAcK
Magnolia kachirachirai	Plant	KNApSAcK
Piper kadsura	LOTUS Database	35616633
Piper schmidtii	LOTUS Database	35616633
Saururus cernuus	Plant	KNApSAcK
Saururus chinensis	Plant	KNApSAcK
Talauma hodgsonii	Plant	KNApSAcK
Virola oleifera	Plant	KNApSAcK
Virola surinamensis	Plant	KNApSAcK

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	3.73	ALOGPS
logP	4.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4	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	2	ChemAxon
Refractivity	89.6 m³·mol⁻¹	ChemAxon
Polarizability	37.12 Å³	ChemAxon
Number of Rings	5	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

299845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

338287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuo, Y.-H., et al. (2002). Kuo, Y.-H., et al, Chem. Pharm. Bull. 50, 978 (2002). Chem. Pharm. Bull..

Showing NP-Card for (-)-Zuonin A (NP0024256)

MOL for NP0024256 ((-)-Zuonin A)

3D MOL for NP0024256 ((-)-Zuonin A)

3D SDF for NP0024256 ((-)-Zuonin A)

3D-SDF for NP0024256 ((-)-Zuonin A)

PDB for NP0024256 ((-)-Zuonin A)

3D PDB for NP0024256 ((-)-Zuonin A)

SMILES for NP0024256 ((-)-Zuonin A)

INCHI for NP0024256 ((-)-Zuonin A)

Structure for NP0024256 ((-)-Zuonin A)

3D Structure for NP0024256 ((-)-Zuonin A)