NP-MRD: Showing NP-Card for Cistantubuloside C1 (NP0140693)

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Record Information

Version

2.0

Created at

2022-06-29 21:47:13 UTC

Updated at

2022-06-29 21:47:13 UTC

NP-MRD ID

NP0140693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cistantubuloside C1

Description

Cistantubuloside C1 was first documented in 2016 (PMID: 26828611). Based on a literature review very few articles have been published on Cistantubuloside C1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223472D          

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M  END

     RDKit          3D

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 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 50  2  0
 50 48  1  0
 48 49  1  0
 48 46  2  0
 46 47  1  0
 46 45  1  0
 45 44  2  0
  4 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  2  1  0
 37  6  1  0
 44 43  1  0
 15 14  1  0
 35 26  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  6
  4 61  1  1
  6 62  1  1
  7 63  1  1
  8 64  1  0
  9 65  1  6
 11 66  1  0
 11 67  1  0
 12 68  1  6
 13 69  1  0
 21 74  1  0
 20 73  1  0
 18 72  1  0
 16 71  1  0
 15 70  1  0
 23 75  1  1
 24 76  1  0
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 26 78  1  1
 28 79  1  6
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  1
 32 84  1  0
 33 85  1  6
 34 86  1  0
 35 87  1  1
 36 88  1  0
 37 89  1  6
 41 90  1  0
 42 91  1  0
 50 96  1  0
 49 95  1  0
 47 94  1  0
 45 93  1  0
 44 92  1  0
 51 97  1  6
 52 98  1  0
 53 99  1  6
 54100  1  0
 55101  1  6
 56102  1  0
M  END


  Mrv1652306292223472D          

 56 60  0  0  1  0            999 V2000
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   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 13 28  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 31 40  1  6  0  0  0
 11 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 47 50  1  0  0  0  0
 46 51  1  0  0  0  0
 43 52  1  0  0  0  0
 10 53  1  1  0  0  0
  5 54  1  1  0  0  0
  4 55  1  1  0  0  0
  3 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)C3=CC(O)=C(O)C=C3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O21/c1-13-24(43)26(45)29(48)35(52-13)56-32-30(49)34(50-11-20(41)15-4-6-17(38)19(40)9-15)54-22(12-51-33-28(47)27(46)25(44)21(10-36)53-33)31(32)55-23(42)7-3-14-2-5-16(37)18(39)8-14/h2-9,13,20-22,24-41,43-49H,10-12H2,1H3/b7-3+/t13-,20?,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

> <INCHI_KEY>
LXXAFEHGUKSAQW-IQKJHCJBSA-N

> <FORMULA>
C35H46O21

> <MOLECULAR_WEIGHT>
802.732

> <EXACT_MASS>
802.253158501

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.54313836435882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.8704064323333323

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.508542065592088

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907777203658844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072139288

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
182.02390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -16.004   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -18.672   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   53                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   13   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   31                                                            
CONECT   41   11   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   43                                                            
CONECT   53   10                                                            
CONECT   54    5                                                            
CONECT   55    4                                                            
CONECT   56    3                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₂₁

Average Mass

802.7320 Da

Monoisotopic Mass

802.25316 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)C3=CC(O)=C(O)C=C3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H46O21/c1-13-24(43)26(45)29(48)35(52-13)56-32-30(49)34(50-11-20(41)15-4-6-17(38)19(40)9-15)54-22(12-51-33-28(47)27(46)25(44)21(10-36)53-33)31(32)55-23(42)7-3-14-2-5-16(37)18(39)8-14/h2-9,13,20-22,24-41,43-49H,10-12H2,1H3/b7-3+/t13-,20?,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

InChI Key

LXXAFEHGUKSAQW-IQKJHCJBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

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

82827004

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145874183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Venditti A, Frezza C, Sciubba F, Foddai S, Serafini M, Nicoletti M, Bianco A: Secoiridoids and other chemotaxonomically relevant compounds in Pedicularis: phytochemical analysis and comparison of Pedicularis rostratocapitata Crantz and Pedicularis verticillata L. from Dolomites. Nat Prod Res. 2016 Aug;30(15):1698-705. doi: 10.1080/14786419.2015.1136307. Epub 2016 Feb 1. [PubMed:26828611 ]

Showing NP-Card for Cistantubuloside C1 (NP0140693)

MOL for NP0140693 (Cistantubuloside C1)

3D MOL for NP0140693 (Cistantubuloside C1)

3D SDF for NP0140693 (Cistantubuloside C1)

3D-SDF for NP0140693 (Cistantubuloside C1)

PDB for NP0140693 (Cistantubuloside C1)

3D PDB for NP0140693 (Cistantubuloside C1)

SMILES for NP0140693 (Cistantubuloside C1)

INCHI for NP0140693 (Cistantubuloside C1)

Structure for NP0140693 (Cistantubuloside C1)

3D Structure for NP0140693 (Cistantubuloside C1)