NP-MRD: Showing NP-Card for (aS,7S)-dihydrosubavenoside D (NP0037019)

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Record Information

Version

2.0

Created at

2021-06-20 20:02:34 UTC

Updated at

2021-06-30 00:08:59 UTC

NP-MRD ID

NP0037019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(aS,7S)-dihydrosubavenoside D

Provided By

JEOL Database JEOL Logo

Description

(aS,7S)-dihydrosubavenoside D is found in Cinnamomum subavenium. (aS,7S)-dihydrosubavenoside D was first documented in 2012 (Lin, H. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122023D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122023D          

 58 61  0  0  0  0            999 V2000
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    4.9552   -0.4612    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9199    0.8866    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  6  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 21 26  2  0  0  0  0
 15 16  1  0  0  0  0
 26 25  1  0  0  0  0
 17 18  1  0  0  0  0
 25 24  2  0  0  0  0
 19 20  1  0  0  0  0
 24 23  1  0  0  0  0
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 22 21  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  1  0  0  0  0
 10 19  1  0  0  0  0
  6  7  2  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  0  0  0  0
 19 17  1  0  0  0  0
  8  3  2  0  0  0  0
 17 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
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  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C(OC([H])([H])[H])C([H])=C3C(=C2[H])C2=C(C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O7/c1-12-7-8-13-5-3-4-6-14(13)16-10-18(17(28-2)9-15(12)16)29-23-22(27)21(26)20(25)19(11-24)30-23/h3-6,9-10,12,19-27H,7-8,11H2,1-2H3/t12-,19-,20-,21+,22-,23-/m0/s1

> <INCHI_KEY>
NMFCOZOJLCZTJE-TWOMWLSXSA-N

> <FORMULA>
C23H28O7

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
416.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.750897050085456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(8S)-5-methoxy-8-methyltricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.1858711346666673

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043579629414

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200014501426745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354915287

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
109.2125

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(8S)-5-methoxy-8-methyltricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  3  2  1  0
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 28 29  1  0
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 10 36  1  1
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  1 32  1  0
  1 33  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.272  -2.576   4.796  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.506  -2.689   3.396  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.538  -2.195   2.560  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.621  -1.527   2.961  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.552  -1.042   2.016  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.317  -1.257   0.629  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.152  -1.937   0.242  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.765  -2.375   1.194  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.882  -3.047   0.767  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.945  -2.122   0.480  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.016  -1.908  -0.935  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.090  -1.021  -1.299  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.003  -0.795  -2.812  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.702  -0.296  -3.142  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.442  -1.619  -0.896  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.514  -0.725  -1.197  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.443  -1.916   0.604  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668  -2.582   0.950  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.243  -2.774   0.997  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.248  -2.915   2.428  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.287  -0.818  -0.403  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.856  -0.083  -1.523  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.760   0.346  -2.497  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.113   0.050  -2.370  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.566  -0.674  -1.269  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.667  -1.111  -0.284  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.176  -1.898   0.900  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.089  -1.133   2.226  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.813  -0.288   2.440  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.805   0.267   3.872  0.00  0.00           C+0
HETATM   31  H   UNK     0      -0.363  -3.110   5.089  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.236  -1.526   5.104  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.115  -3.045   5.313  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.815  -1.373   4.016  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.041  -2.144  -0.809  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.788  -1.161   0.992  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.922  -0.055  -0.803  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.745  -0.070  -3.157  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.139  -1.732  -3.361  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.077  -0.908  -2.707  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.629  -2.549  -1.449  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.298  -1.104  -0.750  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.448  -0.979   1.176  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.532  -2.902   1.866  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.354  -3.785   0.586  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.344  -3.208   2.677  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.805   0.177  -1.638  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.404   0.914  -3.353  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.816   0.383  -3.129  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.627  -0.897  -1.183  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.613  -2.839   0.968  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.218  -2.203   0.738  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.199  -1.861   3.041  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.955  -0.461   2.300  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.876   0.605   1.802  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.823  -0.533   4.621  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.688   0.894   4.043  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.920   0.887   4.051  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   34                                                  
CONECT    5   29    6    4                                                  
CONECT    6   21    5    7                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    3    9                                                  
CONECT    9   10    8                                                       
CONECT   10   11   19    9   36                                             
CONECT   11   12   10                                                       
CONECT   12   11   15   13   37                                             
CONECT   13   14   12   38   39                                             
CONECT   14   13   40                                                       
CONECT   15   16   17   12   41                                             
CONECT   16   15   42                                                       
CONECT   17   18   19   15   43                                             
CONECT   18   17   44                                                       
CONECT   19   20   10   17   45                                             
CONECT   20   19   46                                                       
CONECT   21    6   26   22                                                  
CONECT   22   23   21   47                                                  
CONECT   23   24   22   48                                                  
CONECT   24   25   23   49                                                  
CONECT   25   26   24   50                                                  
CONECT   26   27   21   25                                                  
CONECT   27   26   28   51   52                                             
CONECT   28   27   29   53   54                                             
CONECT   29    5   30   28   55                                             
CONECT   30   29   56   57   58                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
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   -1.5061   -2.6889    3.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7595    0.3456   -2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    0.0496   -2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.6739   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -1.1110   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -1.8980    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -1.1325    2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -0.2882    2.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8052    0.2666    3.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -3.1099    5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -1.5263    5.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -3.0451    5.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -1.3729    4.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -2.1443   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.1607    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.0553   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -0.0699   -3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -1.7321   -3.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -0.9077   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293   -2.5488   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2985   -1.1039   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -0.9786    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318   -2.9018    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -3.7851    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -3.2080    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.1765   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.9136   -3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.3834   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -0.8968   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -2.8386    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -2.2030    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.8609    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -0.4612    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.6053    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -0.5329    4.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.8935    4.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    0.8866    4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 29  5  1  0
 21  6  1  0
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  5  6  1  0
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  6  7  2  0
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  7  8  1  0
 19 17  1  0
  8  3  2  0
 17 15  1  0
  3  4  1  0
  4  5  2  0
 27 28  1  0
 29 30  1  0
 15 12  1  0
  3  2  1  0
  8  9  1  0
 28 29  1  0
  2  1  1  0
 12 13  1  0
 10 36  1  1
 15 41  1  6
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  7 35  1  0
  4 34  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₇

Average Mass

416.4700 Da

Monoisotopic Mass

416.18350 Da

IUPAC Name

(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(8S)-5-methoxy-8-methyltricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(8S)-5-methoxy-8-methyltricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C(OC([H])([H])[H])C([H])=C3C(=C2[H])C2=C(C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C23H28O7/c1-12-7-8-13-5-3-4-6-14(13)16-10-18(17(28-2)9-15(12)16)29-23-22(27)21(26)20(25)19(11-24)30-23/h3-6,9-10,12,19-27H,7-8,11H2,1-2H3/t12-,19-,20-,21+,22-,23-/m0/s1

InChI Key

NMFCOZOJLCZTJE-TWOMWLSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cinnamomum subavenium	JEOL database	Lin, H. -C., et al, J. Nat. Prod. 75, 1735 (2012)

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	2.22	ALOGPS
logP	2.19	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.21 m³·mol⁻¹	ChemAxon
Polarizability	44.75 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Lin, H. -C., et al. (2012). Lin, H. -C., et al, J. Nat. Prod. 75, 1735 (2012). J. Nat. Prod..

Showing NP-Card for (aS,7S)-dihydrosubavenoside D (NP0037019)

MOL for NP0037019 ((aS,7S)-dihydrosubavenoside D)

3D MOL for NP0037019 ((aS,7S)-dihydrosubavenoside D)

3D SDF for NP0037019 ((aS,7S)-dihydrosubavenoside D)

3D-SDF for NP0037019 ((aS,7S)-dihydrosubavenoside D)

PDB for NP0037019 ((aS,7S)-dihydrosubavenoside D)

3D PDB for NP0037019 ((aS,7S)-dihydrosubavenoside D)

SMILES for NP0037019 ((aS,7S)-dihydrosubavenoside D)

INCHI for NP0037019 ((aS,7S)-dihydrosubavenoside D)

Structure for NP0037019 ((aS,7S)-dihydrosubavenoside D)

3D Structure for NP0037019 ((aS,7S)-dihydrosubavenoside D)