Np mrd loader

Showing NP-Card for Cistadesertoside B (NP0333035)

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Record Information
Version1.0
Created at2024-05-03 19:24:09 UTC
Updated at2024-05-03 20:31:44 UTC
NP-MRD IDNP0333035
Secondary Accession NumbersNone
Natural Product Identification
Common NameCistadesertoside B
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333035 (Cistadesertoside B)


  Mrv2104 01152322002D          

 40 43  0  0  1  0            999 V2000
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  2  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
   -5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   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
   -3.5724   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    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
    1.4289    0.8250    0.0000 O   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
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  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 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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  2  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
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  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  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 30 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37  7  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
  5 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
Download

3D MOL for NP0333035 (Cistadesertoside B)

Download
3D SDF for NP0333035 (Cistadesertoside B)

  Mrv2104 01152322002D          

 40 43  0  0  1  0            999 V2000
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  2  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
   -5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   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
   -3.5724   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    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
    1.4289    0.8250    0.0000 O   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
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  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 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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  2  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
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  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  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 30 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37  7  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
  5 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC2=C(O[C@H]1CO)C(OC)=CC(\C=C\CO)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O13/c1-34-15-7-13(5-4-6-28)8-18-26(15)38-20(12-30)24(37-18)14-9-16(35-2)25(17(10-14)36-3)40-27-23(33)22(32)21(31)19(11-29)39-27/h4-5,7-10,19-24,27-33H,6,11-12H2,1-3H3/b5-4+/t19-,20+,21-,22+,23-,24+,27+/m1/s1

> <INCHI_KEY>
LAFYNBSXNBPIPW-QGMNXJKTSA-N

> <FORMULA>
C27H34O13

> <MOLECULAR_WEIGHT>
566.556

> <EXACT_MASS>
566.199941155

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.86291165820616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(2S,3S)-3-(hydroxymethyl)-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.5617977193333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178162746327065

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197840125976093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526491412984849

> <JCHEM_POLAR_SURFACE_AREA>
185.98999999999998

> <JCHEM_REFRACTIVITY>
137.91010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(2S,3S)-3-(hydroxymethyl)-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333035 (Cistadesertoside B)
Download
PDB for NP0333035 (Cistadesertoside B)
HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   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       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   23   17                                                       
CONECT   29   18   30                                                       
CONECT   30   29   15   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   14   34                                                       
CONECT   34   33    9   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37    7    2   38                                                  
CONECT   38   37                                                            
CONECT   39    5   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

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3D PDB for NP0333035 (Cistadesertoside B)
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SMILES for NP0333035 (Cistadesertoside B)
COC1=CC(=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC2=C(O[C@H]1CO)C(OC)=CC(\C=C\CO)=C2
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INCHI for NP0333035 (Cistadesertoside B)
InChI=1S/C27H34O13/c1-34-15-7-13(5-4-6-28)8-18-26(15)38-20(12-30)24(37-18)14-9-16(35-2)25(17(10-14)36-3)40-27-23(33)22(32)21(31)19(11-29)39-27/h4-5,7-10,19-24,27-33H,6,11-12H2,1-3H3/b5-4+/t19-,20+,21-,22+,23-,24+,27+/m1/s1
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SynonymsNot Available
Chemical FormulaC27H34O13
Average Mass566.5560 Da
Monoisotopic Mass566.19994 Da
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(2S,3S)-3-(hydroxymethyl)-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol
Traditional Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(2S,3S)-3-(hydroxymethyl)-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC2=C(O[C@H]1CO)C(OC)=CC(\C=C\CO)=C2
InChI Identifier
InChI=1S/C27H34O13/c1-34-15-7-13(5-4-6-28)8-18-26(15)38-20(12-30)24(37-18)14-9-16(35-2)25(17(10-14)36-3)40-27-23(33)22(32)21(31)19(11-29)39-27/h4-5,7-10,19-24,27-33H,6,11-12H2,1-3H3/b5-4+/t19-,20+,21-,22+,23-,24+,27+/m1/s1
InChI KeyLAFYNBSXNBPIPW-QGMNXJKTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500, CD3OD, simulated)nanzdchem@163.comNorth Minzu UniversityZe-Dong Nan2024-05-03View Spectrum
Species
Species of Origin
Species NameSourceReference
deserticola
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.56ChemAxon
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area185.99 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity137.91 m³·mol⁻¹ChemAxon
Polarizability57.86 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Nan ZD, Zhu YD, Deng CF, Yang JL, Ma XL, Jiang ZB, Jiang Y, Tu P: Cistadesertosides B-E, Four New Diastereomeric Lignan Glycosides from the Stems of Cultural Cistanche deserticola in Tarim Desert. Chem Biodivers. 2023 Dec;20(12):e202301600. doi: 10.1002/cbdv.202301600. Epub  2023 Nov 23. [PubMed:37963833  ]