NP-MRD: Showing NP-Card for Cleistanthin C (NP0072018)

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Record Information

Version

2.0

Created at

2022-04-28 17:24:08 UTC

Updated at

2022-04-28 17:24:08 UTC

NP-MRD ID

NP0072018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cleistanthin C

Description

Cleistanthin C belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Cleistanthin C is found in Cleistanthus collinus, Haplophyllum alberti-regelii, Haplophyllum alberti-regelli, Haplophyllum bucharicum Litv., Haplophyllum pedicellatum, Justicia procumbens L.var.decumbens Honda. , Taiwania cryptomerioides and Usticia procumbens. Based on a literature review very few articles have been published on cleistanthin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219242D          

 50 56  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  2 47  1  0  0  0  0
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  1 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

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 23 70  1  6
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M  END


  Mrv1652304282219242D          

 50 56  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 27 45  1  1  0  0  0
 45 46  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  1 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0072018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C4C=C(OC)C(OC)=CC4=C(C4=C3COC4=O)C3=CC4=C(OCO4)C=C3)O[C@@H]2CO)[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O16/c1-40-20-8-15-16(9-21(20)41-2)28(17-11-44-32(39)25(17)24(15)14-5-6-19-22(7-14)47-13-46-19)49-33-27(38)26(37)30(23(10-35)48-33)50-34-31(43-4)29(42-3)18(36)12-45-34/h5-9,18,23,26-27,29-31,33-38H,10-13H2,1-4H3/t18-,23-,26-,27-,29+,30-,31-,33+,34+/m1/s1

> <INCHI_KEY>
SOUKMFVXMWFSFB-ZQJLHNCHSA-N

> <FORMULA>
C34H38O16

> <MOLECULAR_WEIGHT>
702.662

> <EXACT_MASS>
702.215985144

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.7868713133575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.046662025000001

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.060681091386673

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200936396465629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813868635851177

> <JCHEM_POLAR_SURFACE_AREA>
199.51999999999998

> <JCHEM_REFRACTIVITY>
166.99609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.799   2.016   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.705   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.799  -0.476   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.320  -4.586   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.852  -4.747   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.478  -3.340   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.984  -3.020   0.000  0.00  0.00           O+0
CONECT    1    2    6   49                                                  
CONECT    2    1    3   47                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9                                                       
CONECT   16    5   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18    4                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22                                                            
CONECT   24    3   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
CONECT   41   36   42                                                       
CONECT   42   41                                                            
CONECT   43   35   44                                                       
CONECT   44   43                                                            
CONECT   45   27   46                                                       
CONECT   46   45                                                            
CONECT   47    2   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    1   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈O₁₆

Average Mass

702.6620 Da

Monoisotopic Mass

702.21599 Da

IUPAC Name

9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

Traditional Name

9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C4C=C(OC)C(OC)=CC4=C(C4=C3COC4=O)C3=CC4=C(OCO4)C=C3)O[C@@H]2CO)[C@@H]1OC

InChI Identifier

InChI=1S/C34H38O16/c1-40-20-8-15-16(9-21(20)41-2)28(17-11-44-32(39)25(17)24(15)14-5-6-19-22(7-14)47-13-46-19)49-33-27(38)26(37)30(23(10-35)48-33)50-34-31(43-4)29(42-3)18(36)12-45-34/h5-9,18,23,26-27,29-31,33-38H,10-13H2,1-4H3/t18-,23-,26-,27-,29+,30-,31-,33+,34+/m1/s1

InChI Key

SOUKMFVXMWFSFB-ZQJLHNCHSA-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
Cleistanthus collinus	Plant	KNApSAcK
Haplophyllum alberti-regelii	LOTUS Database	35616633
Haplophyllum alberti-regelli	Plant	KNApSAcK
Haplophyllum bucharicum	Plant	KNApSAcK
Haplophyllum pedicellatum	Plant	KNApSAcK
Justicia procumbens L.var.decumbens Honda.	Plant	KNApSAcK
Taiwania cryptomerioides	Plant	KNApSAcK
Usticia procumbens	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Arylnaphthalene lignan skeleton
Lignan lactone
Phenolic glycoside
Naphthofuran
Disaccharide
Glycosyl compound
O-glycosyl compound
Isobenzofuranone
Phthalide
Naphthalene
Isocoumaran
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Organoheterocyclic compound
Ether
Acetal
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

disaccharide derivative (CHEBI:84408 )
cleistanthins (CHEBI:84408 )

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	1.17	ALOGPS
logP	1.05	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167 m³·mol⁻¹	ChemAxon
Polarizability	69.79 Å³	ChemAxon
Number of Rings	7	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

C00031682

Chemspider ID

34448997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86583367

PDB ID

Not Available

ChEBI ID

84408

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cleistanthin C (NP0072018)

MOL for NP0072018 (Cleistanthin C)

3D MOL for NP0072018 (Cleistanthin C)

3D SDF for NP0072018 (Cleistanthin C)

3D-SDF for NP0072018 (Cleistanthin C)

PDB for NP0072018 (Cleistanthin C)

3D PDB for NP0072018 (Cleistanthin C)

SMILES for NP0072018 (Cleistanthin C)

INCHI for NP0072018 (Cleistanthin C)

Structure for NP0072018 (Cleistanthin C)

3D Structure for NP0072018 (Cleistanthin C)