NP-MRD: Showing NP-Card for Goshonoside F4 (NP0336196)

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Record Information

Version

2.0

Created at

2024-09-11 05:10:04 UTC

Updated at

2024-09-11 05:10:04 UTC

NP-MRD ID

NP0336196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Goshonoside F4

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307422D          

 44 47  0  0  0  0            999 V2000
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 42 43  1  0  0  0  0
M  END


  Mrv2104 05262307422D          

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   -0.3190    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7488    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9931   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2076   -3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8313   -3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8244    4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3964    4.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    2.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2530    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    2.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.0142    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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C)=C\COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C32H54O12/c1-17(10-13-41-29-27(39)25(37)23(35)20(14-33)43-29)6-8-19-18(2)7-9-22-31(3,11-5-12-32(19,22)4)16-42-30-28(40)26(38)24(36)21(15-34)44-30/h10,19-30,33-40H,2,5-9,11-16H2,1,3-4H3/b17-10-

> <INCHI_KEY>
YQDMUEBOTCUADA-YVLHZVERNA-N

> <FORMULA>
C32H54O12

> <MOLECULAR_WEIGHT>
630.772

> <EXACT_MASS>
630.361527179

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51893376005636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.3368679983333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430809136866428

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90971182716485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413061712

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
158.6551

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.737   3.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.596   2.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.596   1.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.930   0.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.264   1.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.264   4.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.264   2.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.596   3.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.931   2.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.931   1.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.596   0.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.606  -0.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.930   3.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.930   5.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.596   6.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.596   7.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.930   8.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.587  -0.498   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.061  -1.945   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.049  -3.126   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.523  -4.571   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.514  -5.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.988  -7.199   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.976  -8.379   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.092  -1.411   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.566  -2.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.557  -4.037   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.030  -5.485   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.018  -6.665   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.073  -3.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.737   8.379   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.071   7.609   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.406   8.379   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.738   7.609   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.072   8.379   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.404   7.609   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.739   8.379   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.073   7.609   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.406   5.300   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.738   6.070   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.072   5.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.404   6.070   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.739   5.300   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.072   3.760   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7   11                                                  
CONECT    6    7                                                            
CONECT    7    5    6    8   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12   18                                             
CONECT   12   11                                                            
CONECT   13    2    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   22   27   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   34   39   41                                                  
CONECT   41   40   42   44                                                  
CONECT   42   36   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄O₁₂

Average Mass

630.7720 Da

Monoisotopic Mass

630.36153 Da

IUPAC Name

2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C)=C\COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C32H54O12/c1-17(10-13-41-29-27(39)25(37)23(35)20(14-33)43-29)6-8-19-18(2)7-9-22-31(3,11-5-12-32(19,22)4)16-42-30-28(40)26(38)24(36)21(15-34)44-30/h10,19-30,33-40H,2,5-9,11-16H2,1,3-4H3/b17-10-

InChI Key

YQDMUEBOTCUADA-YVLHZVERNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
logP	0.34	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	158.66 m³·mol⁻¹	ChemAxon
Polarizability	67.52 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Not Available

Showing NP-Card for Goshonoside F4 (NP0336196)

MOL for NP0336196 (Goshonoside F4)

3D MOL for NP0336196 (Goshonoside F4)

3D SDF for NP0336196 (Goshonoside F4)

3D-SDF for NP0336196 (Goshonoside F4)

PDB for NP0336196 (Goshonoside F4)

3D PDB for NP0336196 (Goshonoside F4)

SMILES for NP0336196 (Goshonoside F4)

INCHI for NP0336196 (Goshonoside F4)

Structure for NP0336196 (Goshonoside F4)

3D Structure for NP0336196 (Goshonoside F4)