NP-MRD: Showing NP-Card for Shizukaol I (NP0077165)

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Record Information

Version

2.0

Created at

2022-04-28 22:18:59 UTC

Updated at

2022-04-28 22:18:59 UTC

NP-MRD ID

NP0077165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Shizukaol I

Description

[(1R,2R,8R,9R,10R,12S,13R,14S,17R,19S,20S,21R,23E)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]Tetracosa-5,16(24)-dien-9-yl]methyl (2E)-4-hydroxy-3-methylbut-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Shizukaol I is found in Chloranthus fortunei. Based on a literature review very few articles have been published on [(1R,2R,8R,9R,10R,12S,13R,14S,17R,19S,20S,21R,23E)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁴]Tetracosa-5,16(24)-dien-9-yl]methyl (2E)-4-hydroxy-3-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200192D          

 47 54  0  0  1  0            999 V2000
    4.5497    3.1531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0784    3.7864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7942    4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    4.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    4.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.0687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7369    3.2942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2082    2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 33 46  1  6  0  0  0
  1 47  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292200192D          

 47 54  0  0  1  0            999 V2000
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    5.0784    3.7864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7942    4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    4.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    4.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.0687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7369    3.2942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2082    2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    4.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3557    4.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    5.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    5.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    6.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    7.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    5.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    5.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    4.4922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2984    3.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0614    2.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7466    2.2924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0060    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    3.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    4.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    6.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    3.4793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7887    2.6562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9887    2.4546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5633    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285    3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    2.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594    3.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    0.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    2.3030    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  6  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  1  6  0  0  0
 34 36  1  6  0  0  0
 33 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 33 46  1  6  0  0  0
  1 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C1/[C@H]2C3=C(C[C@H]4[C@]5(C)[C@H]6C[C@H]6[C@](O)(COC(=O)\C=C(/C)CO)[C@@H]5CC5=C(CO)C(=O)O[C@@]245)[C@@H]2C[C@@H]2[C@]3(C)[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O11/c1-14(11-37)6-25(39)46-13-35(44)22-9-21(22)33(3)23(35)10-20-18(12-38)32(43)47-36(20)24(33)8-17-16-7-19(16)34(4)27(17)28(36)26(29(40)30(34)41)15(2)31(42)45-5/h6,16,19,21-24,28,30,37-38,41,44H,7-13H2,1-5H3/b14-6+,26-15+/t16-,19-,21-,22+,23+,24-,28-,30-,33+,34-,35+,36+/m0/s1

> <INCHI_KEY>
OWFZOKHQOUUVKD-OYFUALDZSA-N

> <FORMULA>
C36H42O11

> <MOLECULAR_WEIGHT>
650.721

> <EXACT_MASS>
650.272712172

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.47027734475358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,8R,9R,10R,12S,13R,14S,17R,19S,20S,21R,23E)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-9-yl]methyl (2E)-4-hydroxy-3-methylbut-2-enoate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.7292320189999972

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.080181741902901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.944634168732198

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755441318064374

> <JCHEM_POLAR_SURFACE_AREA>
176.89000000000001

> <JCHEM_REFRACTIVITY>
166.39410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,8R,9R,10R,12S,13R,14S,17R,19S,20S,21R,23E)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-9-yl]methyl (2E)-4-hydroxy-3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.493   5.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.480   7.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.949   8.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.432   8.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.396  10.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.119   9.705   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.910  10.923   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.996   8.385   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.445   7.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.976   6.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.989   4.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.471   5.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.941   6.676   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.928   7.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.397   9.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.390  10.943   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.657  12.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.198  10.899   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.253   9.700   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.974  12.369   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.678  14.072   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.880   9.568   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.588  10.581   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.893   8.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.424   6.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.981   5.137   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.260   4.279   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.878   3.601   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.828   6.555   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.312   8.749   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.067  11.919   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.733  12.977   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.909   6.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.806   4.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.312   4.582   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.385   3.477   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.560   6.357   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.796   5.318   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.348   5.711   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.977   7.168   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.363   4.517   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.845   3.066   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.842   1.893   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.324   0.442   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.330   2.789   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.535   8.024   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.894   4.299   0.000  0.00  0.00           C+0
CONECT    1    2   10   35   47                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4   10   14                                             
CONECT   10    9    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   13   26   29                                             
CONECT   26   25   27   28                                                  
CONECT   27   26   12   28                                                  
CONECT   28   27   26                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31    5   32                                                       
CONECT   32   31                                                            
CONECT   33    2   34   37   46                                             
CONECT   34   33   35   36                                                  
CONECT   35   34    1   36                                                  
CONECT   36   35   34                                                       
CONECT   37   33   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   33                                                            
CONECT   47    1                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,8R,9R,10R,12S,13R,14S,17R,19S,20S,21R,23E)-9,21-Dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0,.0,.0,.0,.0,.0,]tetracosa-5,16(24)-dien-9-yl]methyl (2E)-4-hydroxy-3-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₂O₁₁

Average Mass

650.7210 Da

Monoisotopic Mass

650.27271 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C1/[C@H]2C3=C(C[C@H]4[C@]5(C)[C@H]6C[C@H]6[C@](O)(COC(=O)\C=C(/C)CO)[C@@H]5CC5=C(CO)C(=O)O[C@@]245)[C@@H]2C[C@@H]2[C@]3(C)[C@@H](O)C1=O

InChI Identifier

InChI=1S/C36H42O11/c1-14(11-37)6-25(39)46-13-35(44)22-9-21(22)33(3)23(35)10-20-18(12-38)32(43)47-36(20)24(33)8-17-16-7-19(16)34(4)27(17)28(36)26(29(40)30(34)41)15(2)31(42)45-5/h6,16,19,21-24,28,30,37-38,41,44H,7-13H2,1-5H3/b14-6+,26-15+/t16-,19-,21-,22+,23+,24-,28-,30-,33+,34-,35+,36+/m0/s1

InChI Key

OWFZOKHQOUUVKD-OYFUALDZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Chloranthus fortunei	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Naphthofuran
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.55	ALOGPS
logP	0.73	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.39 m³·mol⁻¹	ChemAxon
Polarizability	67.47 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162978717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Shizukaol I (NP0077165)

MOL for NP0077165 (Shizukaol I)

3D MOL for NP0077165 (Shizukaol I)

3D SDF for NP0077165 (Shizukaol I)

3D-SDF for NP0077165 (Shizukaol I)

PDB for NP0077165 (Shizukaol I)

3D PDB for NP0077165 (Shizukaol I)

SMILES for NP0077165 (Shizukaol I)

INCHI for NP0077165 (Shizukaol I)

Structure for NP0077165 (Shizukaol I)

3D Structure for NP0077165 (Shizukaol I)