Np mrd loader

Showing NP-Card for Hovenoside G (NP0336616)

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Record Information
Version2.0
Created at2024-09-11 07:06:06 UTC
Updated at2024-09-11 07:06:07 UTC
NP-MRD IDNP0336616
Secondary Accession NumbersNone
Natural Product Identification
Common NameHovenoside G
DescriptionHovenoside G belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Hovenoside G.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336616 (Hovenoside G)


  Mrv2104 05262309382D          

 72 81  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0336616 (Hovenoside G)

Download
3D SDF for NP0336616 (Hovenoside G)

  Mrv2104 05262309382D          

 72 81  0  0  0  0            999 V2000
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 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 41 64  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 54  1  0  0  0  0
 46 47  1  0  0  0  0
 46 53  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 56 62  1  0  0  0  0
 57 58  1  0  0  0  0
 57 63  1  0  0  0  0
 58 59  1  0  0  0  0
 58 61  1  0  0  0  0
 59 60  1  0  0  0  0
 64 65  1  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 70  1  0  0  0  0
 68 69  1  0  0  0  0
 68 71  1  0  0  0  0
 69 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1

> <INCHI_IDENTIFIER>
InChI=1/C51H82O21/c1-22(2)14-23-15-49(7,62)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,72-23)66-21-50)68-44-40(71-43-37(61)33(57)26(54)18-64-43)38(27(55)19-65-44)69-45-39(35(59)34(58)28(16-52)67-45)70-42-36(60)32(56)25(53)17-63-42/h14,23-45,52-62H,8-13,15-21H2,1-7H3

> <INCHI_KEY>
QVKNFOCNXKZPMO-UHFFFAOYNA-N

> <FORMULA>
C51H82O21

> <MOLECULAR_WEIGHT>
1031.196

> <EXACT_MASS>
1030.53485966

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
108.87270679789441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.270979856333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.346717180405454

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.875705071376933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682623402

> <JCHEM_POLAR_SURFACE_AREA>
314.83

> <JCHEM_REFRACTIVITY>
246.57710000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336616 (Hovenoside G)
Download
PDB for NP0336616 (Hovenoside G)
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      -1.547   3.728   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.547   2.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.214   1.416   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.116   2.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.116   3.728   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.214   4.493   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.446   1.416   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.779   2.187   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.779   3.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.446   4.493   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.102   4.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.102   6.027   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.779   6.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.446   6.027   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.558   4.026   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.444   5.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.558   6.489   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.947   5.415   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.566   6.784   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.677   8.017   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.175   7.858   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.883   1.416   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.985   0.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.554   0.081   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.116   5.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.779   5.264   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.175   9.399   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.688   8.258   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.902   7.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.240   6.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.578   7.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.240   5.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.872   3.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.845   3.777   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.221   0.646   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.551   1.416   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.895   0.646   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.895  -0.900   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.551  -1.684   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.221  -0.900   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.883  -1.665   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.551  -3.225   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.233  -1.665   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.551  -4.765   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.895  -5.533   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.895  -7.082   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.551  -7.858   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.221  -7.082   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.221  -5.533   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.883  -7.858   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.547  -7.082   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.551  -9.399   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.233  -7.858   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.233  -4.765   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.558  -5.533   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.891  -4.745   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.239  -5.533   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.239  -7.082   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.891  -7.883   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -9.558  -7.082   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -13.578  -7.858   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -10.891  -3.204   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -13.578  -4.765   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.547  -2.436   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.499  -3.975   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.140  -4.709   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.170  -3.975   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.170  -2.436   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.140  -1.709   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       2.503  -4.765   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.503  -1.665   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.117  -0.168   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   25                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   33                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   12   16   21                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   17   20   27   28                                             
CONECT   22    2   35                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    9                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   11   34                                                       
CONECT   34   16   33                                                       
CONECT   35   22   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   64                                                       
CONECT   42   39   44                                                       
CONECT   43   38                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   44   48                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   55   59                                                       
CONECT   61   58                                                            
CONECT   62   56                                                            
CONECT   63   57                                                            
CONECT   64   41   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   70                                                  
CONECT   68   67   69   71                                                  
CONECT   69   64   68   72                                                  
CONECT   70   67                                                            
CONECT   71   68                                                            
CONECT   72   69                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  162    0
END

Download
3D PDB for NP0336616 (Hovenoside G)
Download
SMILES for NP0336616 (Hovenoside G)
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1
Download
INCHI for NP0336616 (Hovenoside G)
InChI=1/C51H82O21/c1-22(2)14-23-15-49(7,62)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,72-23)66-21-50)68-44-40(71-43-37(61)33(57)26(54)18-64-43)38(27(55)19-65-44)69-45-39(35(59)34(58)28(16-52)67-45)70-42-36(60)32(56)25(53)17-63-42/h14,23-45,52-62H,8-13,15-21H2,1-7H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC51H82O21
Average Mass1031.1960 Da
Monoisotopic Mass1030.53486 Da
IUPAC Name2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)oxane-3,4,5-triol
Traditional Name2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1
InChI Identifier
InChI=1/C51H82O21/c1-22(2)14-23-15-49(7,62)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,72-23)66-21-50)68-44-40(71-43-37(61)33(57)26(54)18-64-43)38(27(55)19-65-44)69-45-39(35(59)34(58)28(16-52)67-45)70-42-36(60)32(56)25(53)17-63-42/h14,23-45,52-62H,8-13,15-21H2,1-7H3
InChI KeyQVKNFOCNXKZPMO-UHFFFAOYNA-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 triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Oligosaccharide
    • 

  • Steroid
    • 

  • Naphthopyran
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Naphthalene
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Primary 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
logP-0.27ChemAxon
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area314.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity246.58 m³·mol⁻¹ChemAxon
Polarizability108.87 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
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