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Showing NP-Card for Priverogenin B (NP0336112)

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Record Information
Version2.0
Created at2024-09-11 04:47:51 UTC
Updated at2024-10-10 13:29:02 UTC
NP-MRD IDNP0336112
Secondary Accession NumbersNone
Natural Product Identification
Common NamePriverogenin B
Description Priverogenin B was first documented in 1994 (PMID: 7765757). Based on a literature review very few articles have been published on Priverogenin B (PMID: 7954927).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336112 (Priverogenin B)


  Mrv2104 05262307202D          

 34 39  0  0  0  0            999 V2000
   -2.8525   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -2.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
Download

3D MOL for NP0336112 (Priverogenin B)

Download
3D SDF for NP0336112 (Priverogenin B)

  Mrv2104 05262307202D          

 34 39  0  0  0  0            999 V2000
   -2.8525   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -2.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1/C30H50O4/c1-24(2)14-20-29(22(32)15-24)17-34-30(20)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)16-23(29)33/h18-23,31-33H,8-17H2,1-7H3

> <INCHI_KEY>
ZAWNYVMZQOGILA-UHFFFAOYNA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.726

> <EXACT_MASS>
474.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.463980042403364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-2,10,22-triol

> <JCHEM_LOGP>
4.146684562333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.915594066667017

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.219282946471303

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349245265833257

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
133.804

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-2,10,22-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336112 (Priverogenin B)
Download
PDB for NP0336112 (Priverogenin B)
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      -5.325  -1.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.325  -3.067   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.989  -3.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.657  -3.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.657  -1.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.989  -0.754   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.321  -3.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.011  -3.067   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.011  -1.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.321  -0.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.341  -0.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.341   0.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.011   1.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.321   0.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.672  -1.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.000  -0.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000   0.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.672   1.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.325   1.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.325   3.077   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.000   3.839   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.672   3.077   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.663  -3.839   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.761  -5.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.217  -5.177   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.657   0.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.011   0.021   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.341  -2.298   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.433  -0.309   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.091  -0.309   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.338  -1.525   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.663   0.775   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.228   5.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.771   5.177   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33   34                                             
CONECT   22   18   21                                                       
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   12   30                                                       
CONECT   30   17   29                                                       
CONECT   31   16                                                            
CONECT   32   19                                                            
CONECT   33   21                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

Download
3D PDB for NP0336112 (Priverogenin B)
Download
SMILES for NP0336112 (Priverogenin B)
CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1
Download
INCHI for NP0336112 (Priverogenin B)
InChI=1/C30H50O4/c1-24(2)14-20-29(22(32)15-24)17-34-30(20)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)16-23(29)33/h18-23,31-33H,8-17H2,1-7H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC30H50O4
Average Mass474.7260 Da
Monoisotopic Mass474.37091 Da
IUPAC Name4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-2,10,22-triol
Traditional Name4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-2,10,22-triol
CAS Registry NumberNot Available
SMILES
CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1
InChI Identifier
InChI=1/C30H50O4/c1-24(2)14-20-29(22(32)15-24)17-34-30(20)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)16-23(29)33/h18-23,31-33H,8-17H2,1-7H3
InChI KeyZAWNYVMZQOGILA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP4.15ChemAxon
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity133.8 m³·mol⁻¹ChemAxon
Polarizability56.46 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
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References
General References
  1. Shoji N, Umeyama A, Yoshikawa K, Arihara S: Triterpenoid glycosides from Anagallis arvensis. Phytochemistry. 1994 Nov;37(5):1397-402. doi: 10.1016/s0031-9422(00)90419-9. [PubMed:7765757  ] 
  2. Shoji N, Umeyama A, Yoshikawa K, Arihara S: Structures of anagallosaponins I-V and their companion substances from Anagallis arvensis L. Chem Pharm Bull (Tokyo). 1994 Sep;42(9):1750-5. doi: 10.1248/cpb.42.1750. [PubMed:7954927  ]