NP-MRD: Showing NP-Card for Codonolaside II (NP0084848)

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Record Information

Version

2.0

Created at

2022-04-29 05:28:41 UTC

Updated at

2022-04-29 05:28:41 UTC

NP-MRD ID

NP0084848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Codonolaside II

Description

Codonolaside II is found in Codonopsis lanceolata . Based on a literature review very few articles have been published on (2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207282D          

 74 82  0  0  1  0            999 V2000
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M  END

     RDKit          3D

153161  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207282D          

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 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  6  0  0  0
 44 55  1  0  0  0  0
 39 55  1  0  0  0  0
 55 56  1  6  0  0  0
 37 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 33 59  1  0  0  0  0
 59 60  1  6  0  0  0
 22 61  2  0  0  0  0
 21 62  1  0  0  0  0
 15 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 21 69  1  0  0  0  0
  6 70  1  6  0  0  0
  6 71  1  0  0  0  0
 11 71  1  0  0  0  0
 71 72  1  1  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
  2 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O20/c1-22-38(68-42-37(62)39(27(54)21-65-42)69-41-35(60)32(57)25(52)19-64-41)34(59)36(61)43(67-22)70-40-33(58)26(53)20-66-44(40)71-45(63)51-16-15-46(2,3)17-24(51)23-9-10-29-48(6)13-12-30(55)47(4,5)28(48)11-14-49(29,7)50(23,8)18-31(51)56/h9,22,24-44,52-62H,10-21H2,1-8H3/t22-,24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41-,42-,43+,44-,48-,49+,50+,51+/m0/s1

> <INCHI_KEY>
NERTYHCQIIUEAH-KQNBGZNLSA-N

> <FORMULA>
C51H82O20

> <MOLECULAR_WEIGHT>
1015.197

> <EXACT_MASS>
1014.53994504

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
107.45850830482836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.7213621286666645

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207366021691657

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.773314197914516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268976092683912

> <JCHEM_POLAR_SURFACE_AREA>
313.43999999999994

> <JCHEM_REFRACTIVITY>
245.3799000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <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  O   UNK     0      -9.748  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.171  -6.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.886  -5.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -2.048  -3.850   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.117  -6.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.802  -7.851   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.572  -6.517   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.112  -6.517   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.882  -7.851   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.112  -9.185   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.882 -10.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.422 -10.518   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.192 -11.852   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.192  -9.185   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.732  -9.185   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.422  -7.851   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.192  -6.517   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.732  -6.517   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.502  -7.851   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.042  -7.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.812  -9.185   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.812  -6.517   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.352  -6.517   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.122  -7.851   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.352  -9.185   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.122 -10.518   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.662 -10.518   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.432 -11.852   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.432  -9.185   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.972  -9.185   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.742 -10.518   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.972 -11.852   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.742 -13.186   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.282 -13.186   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.052 -14.519   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      21.052 -11.852   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      22.592 -11.852   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      20.282 -10.518   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.052  -9.185   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      15.662  -7.851   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.432  -6.517   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      11.042  -5.184   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.812  -3.850   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.502  -5.184   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.732  -3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.733  -8.049   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0       0.262  -2.516   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.074  -1.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.789  -1.990   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0      -4.358  -5.184   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   74                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   70   71                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   71                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   62                                                  
CONECT   16   15    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   62   69                                             
CONECT   22   21   23   61                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   59                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   57                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   55                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   44   39   56                                                  
CONECT   56   55                                                            
CONECT   57   37   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   33   60                                                  
CONECT   60   59                                                            
CONECT   61   22                                                            
CONECT   62   21   15   63   64                                             
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   69                                                       
CONECT   69   68   21                                                       
CONECT   70    6                                                            
CONECT   71    6   11   72   73                                             
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73    2                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4ar,5R,6as,6BR,8ar,10S,12ar,12BR,14BS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₅₁H₈₂O₂₀

Average Mass

1015.1970 Da

Monoisotopic Mass

1014.53995 Da

IUPAC Name

(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S)-3-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C51H82O20/c1-22-38(68-42-37(62)39(27(54)21-65-42)69-41-35(60)32(57)25(52)19-64-41)34(59)36(61)43(67-22)70-40-33(58)26(53)20-66-44(40)71-45(63)51-16-15-46(2,3)17-24(51)23-9-10-29-48(6)13-12-30(55)47(4,5)28(48)11-14-49(29,7)50(23,8)18-31(51)56/h9,22,24-44,52-62H,10-21H2,1-8H3/t22-,24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41-,42-,43+,44-,48-,49+,50+,51+/m0/s1

InChI Key

NERTYHCQIIUEAH-KQNBGZNLSA-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
Codonopsis lanceolata	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	1.58	ALOGPS
logP	0.72	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	245.38 m³·mol⁻¹	ChemAxon
Polarizability	107.46 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	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

C00054458

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

163183848

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Codonolaside II (NP0084848)

MOL for NP0084848 (Codonolaside II)

3D MOL for NP0084848 (Codonolaside II)

3D SDF for NP0084848 (Codonolaside II)

3D-SDF for NP0084848 (Codonolaside II)

PDB for NP0084848 (Codonolaside II)

3D PDB for NP0084848 (Codonolaside II)

SMILES for NP0084848 (Codonolaside II)

INCHI for NP0084848 (Codonolaside II)

Structure for NP0084848 (Codonolaside II)

3D Structure for NP0084848 (Codonolaside II)