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Showing NP-Card for Goshonoside F2 (NP0336235)

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Record Information
Version2.0
Created at2024-09-11 05:19:48 UTC
Updated at2024-09-11 05:19:48 UTC
NP-MRD IDNP0336235
Secondary Accession NumbersNone
Natural Product Identification
Common NameGoshonoside F2
DescriptionGoshonoside F2 belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on Goshonoside F2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336235 (Goshonoside F2)


  Mrv2104 05262307522D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -3.8590    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -2.4517    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
    3.5724   -0.4125    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
    4.8471   -5.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -4.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   -2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -3.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 14  1  0  0  0  0
 33 24  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
Download

3D MOL for NP0336235 (Goshonoside F2)

Download
3D SDF for NP0336235 (Goshonoside F2)

  Mrv2104 05262307522D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -3.8590    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -2.4517    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
    3.5724   -0.4125    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
    4.8471   -5.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -4.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   -2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -3.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 14  1  0  0  0  0
 33 24  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1/C26H44O8/c1-15(10-12-27)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-33-24-23(32)22(31)21(30)18(13-28)34-24/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+

> <INCHI_KEY>
CWDBCXIAEGDANA-XNTDXEJSNA-N

> <FORMULA>
C26H44O8

> <MOLECULAR_WEIGHT>
484.63

> <EXACT_MASS>
484.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01103076438466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.8768925769999991

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185804902413302

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209278191546465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044720353715

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
127.75729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336235 (Goshonoside F2)
Download
PDB for NP0336235 (Goshonoside F2)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.058  -8.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.585  -7.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.101  -6.936   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.628  -5.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.638  -4.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.121  -4.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.048  -9.830   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.091  -8.116   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.145  -5.221   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.165  -2.862   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.132  -3.397   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.595  -6.024   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   17                                                       
CONECT    8    6   19                                                       
CONECT    9   11   20                                                       
CONECT   10   12   15                                                       
CONECT   11    9   25                                                       
CONECT   12   10   27                                                       
CONECT   13   18   28                                                       
CONECT   14   26   33                                                       
CONECT   15    1    5   10                                                  
CONECT   16    2    6   17                                                  
CONECT   17    7   16   25                                                  
CONECT   18   13   21   34                                                  
CONECT   19    8   25   26                                                  
CONECT   20    9   26   29                                                  
CONECT   21   18   22   30                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   33   34                                                  
CONECT   25    3   11   17   19                                             
CONECT   26    4   14   19   20                                             
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   14   24                                                       
CONECT   34   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Download
3D PDB for NP0336235 (Goshonoside F2)
Download
SMILES for NP0336235 (Goshonoside F2)
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO
Download
INCHI for NP0336235 (Goshonoside F2)
InChI=1/C26H44O8/c1-15(10-12-27)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-33-24-23(32)22(31)21(30)18(13-28)34-24/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC26H44O8
Average Mass484.6300 Da
Monoisotopic Mass484.30362 Da
IUPAC Name2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO
InChI Identifier
InChI=1/C26H44O8/c1-15(10-12-27)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-33-24-23(32)22(31)21(30)18(13-28)34-24/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+
InChI KeyCWDBCXIAEGDANA-XNTDXEJSNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentDiterpene glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Labdane diterpenoid
    • 

  • Diterpenoid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.88ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity127.76 m³·mol⁻¹ChemAxon
Polarizability54.01 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References