Np mrd loader

Showing NP-Card for Jujubasaponin V (NP0336842)

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Record Information
Version2.0
Created at2024-09-11 08:05:04 UTC
Updated at2024-09-11 08:05:04 UTC
NP-MRD IDNP0336842
Secondary Accession NumbersNone
Natural Product Identification
Common NameJujubasaponin V
DescriptionJujubasaponin V 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 Jujubasaponin V.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336842 (Jujubasaponin V)


  Mrv2104 05262310372D          

 66 74  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0336842 (Jujubasaponin V)

Download
3D SDF for NP0336842 (Jujubasaponin V)

  Mrv2104 05262310372D          

 66 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0336842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC66CC54CO6)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3

> <INCHI_KEY>
WBZFXTIEMCPGMN-UHFFFAOYNA-N

> <FORMULA>
C48H78O18

> <MOLECULAR_WEIGHT>
943.134

> <EXACT_MASS>
942.518815672

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.96693511288447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxy-6-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-en-1-yl)-18,20-dioxahexacyclo[17.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]docosan-7-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.884462396000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.362033894725647

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.877956190633979

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3939231985840626

> <JCHEM_POLAR_SURFACE_AREA>
276.14

> <JCHEM_REFRACTIVITY>
230.39720000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxy-6-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-en-1-yl)-18,20-dioxahexacyclo[17.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]docosan-7-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336842 (Jujubasaponin V)
Download
PDB for NP0336842 (Jujubasaponin V)
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      -3.891   3.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.891   2.101   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.558   1.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.228   2.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.228   3.642   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.558   4.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.100   1.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.444   2.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.434   3.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.104   4.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.761   4.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.761   5.942   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.434   6.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.104   5.942   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.217   3.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.113   5.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.217   6.412   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.561   5.647   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.561   7.169   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.113   7.639   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.531   3.074   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.113   3.636   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.896   7.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.231   7.169   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.566   7.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.901   7.169   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.566   9.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.511   9.128   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.024   8.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.434   5.182   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.228   5.182   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.225   1.332   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.328  -0.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.788  -0.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.225  -0.208   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.891  -0.979   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.892  -2.519   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.226  -3.288   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.559  -2.518   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.559  -0.978   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.558  -3.289   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.559  -4.829   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.226  -4.828   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.893  -3.288   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.892  -0.208   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.894  -4.828   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.560  -5.598   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.560  -7.138   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.894  -7.908   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.228  -7.137   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.227  -5.597   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.895  -9.448   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.227  -7.908   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.227  -9.448   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.562  -7.907   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.561  -4.827   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.892   1.332   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.225   2.103   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.225   3.643   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.891   4.412   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.558   3.642   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -6.558   2.102   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.224   4.412   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -7.891   5.952   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -10.558   4.413   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -10.559   1.333   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   21                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   12   16   20                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   17   19   28   29                                             
CONECT   21   11   22                                                       
CONECT   22   16   21                                                       
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20                                                            
CONECT   29   20                                                            
CONECT   30    9                                                            
CONECT   31    5                                                            
CONECT   32    2   35                                                       
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39   45                                                  
CONECT   41   37   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   39   46                                                       
CONECT   45   40   57                                                       
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   51   55                                                  
CONECT   51   46   50   56                                                  
CONECT   52   49                                                            
CONECT   53   48   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   51                                                            
CONECT   57   45   58   62                                                  
CONECT   58   57   59   66                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   57   61                                                       
CONECT   63   61                                                            
CONECT   64   60                                                            
CONECT   65   59                                                            
CONECT   66   58                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

Download
3D PDB for NP0336842 (Jujubasaponin V)
Download
SMILES for NP0336842 (Jujubasaponin V)
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC66CC54CO6)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0336842 (Jujubasaponin V)
InChI=1/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC48H78O18
Average Mass943.1340 Da
Monoisotopic Mass942.51882 Da
IUPAC Name2-[(3-hydroxy-6-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-en-1-yl)-18,20-dioxahexacyclo[17.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]docosan-7-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(3-hydroxy-6-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-en-1-yl)-18,20-dioxahexacyclo[17.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]docosan-7-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC66CC54CO6)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3
InChI KeyWBZFXTIEMCPGMN-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
    • 

  • 15-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 17-oxasteroid
    • 

  • Steroid
    • 

  • Naphthopyran
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Naphthalene
    • 

  • Furopyran
    • 

  • Ketal
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Furan
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP0.88ChemAxon
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area276.14 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity230.4 m³·mol⁻¹ChemAxon
Polarizability101.97 ųChemAxon
Number of Rings9ChemAxon
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 IDC00051047  
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