NP-MRD: Showing NP-Card for Betavulgaroside IX (NP0335609)

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Record Information

Version

2.0

Created at

2024-09-11 02:24:03 UTC

Updated at

2024-09-11 02:24:03 UTC

NP-MRD ID

NP0335609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Betavulgaroside IX

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304562D          

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M  END


  Mrv2104 05262304562D          

 76 83  0  0  0  0            999 V2000
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 48 11  1  0  0  0  0
 48 25  1  0  0  0  0
 48 26  1  0  0  0  0
 49  6  1  0  0  0  0
 49 14  1  0  0  0  0
 49 21  1  0  0  0  0
 50 12  1  0  0  0  0
 50 26  1  0  0  0  0
 50 49  1  0  0  0  0
 51 15  1  0  0  0  0
 51 16  1  0  0  0  0
 51 22  1  0  0  0  0
 51 45  1  0  0  0  0
 52 18  1  0  0  0  0
 53 23  1  0  0  0  0
 54 28  2  0  0  0  0
 55 28  1  0  0  0  0
 56 29  1  0  0  0  0
 57 30  1  0  0  0  0
 58 31  1  0  0  0  0
 59 32  1  0  0  0  0
 60 33  1  0  0  0  0
 61 34  1  0  0  0  0
 62 35  1  0  0  0  0
 63 39  2  0  0  0  0
 64 39  1  0  0  0  0
 65 40  2  0  0  0  0
 66 40  1  0  0  0  0
 67 45  2  0  0  0  0
 68 19  1  0  0  0  0
 68 41  1  0  0  0  0
 69 20  1  0  0  0  0
 69 44  1  0  0  0  0
 70 24  1  0  0  0  0
 70 42  1  0  0  0  0
 71 27  1  0  0  0  0
 71 43  1  0  0  0  0
 72 36  1  0  0  0  0
 72 44  1  0  0  0  0
 73 37  1  0  0  0  0
 73 43  1  0  0  0  0
 74 38  1  0  0  0  0
 74 41  1  0  0  0  0
 75 42  1  0  0  0  0
 75 45  1  0  0  0  0
 50 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(OC7OCC(O)C(O)C7O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C52H80O24/c1-47(2)14-16-52(46(68)76-43-34(61)32(59)31(58)25(19-53)71-43)17-15-50(6)22(23(52)18-47)8-9-27-49(5)12-11-28(48(3,4)26(49)10-13-51(27,50)7)72-44-36(63)37(35(62)38(74-44)40(64)65)73-45(70-21-29(55)56)39(41(66)67)75-42-33(60)30(57)24(54)20-69-42/h8,23-28,30-39,42-45,53-54,57-63H,9-21H2,1-7H3,(H,55,56)(H,64,65)(H,66,67)

> <INCHI_KEY>
SNRZYTINECPXAE-UHFFFAOYNA-N

> <FORMULA>
C52H80O24

> <MOLECULAR_WEIGHT>
1089.188

> <EXACT_MASS>
1088.503953456

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
111.20487778756701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]ethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.135553486666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.184730523514664

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6497217624178715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9475420234002905

> <JCHEM_POLAR_SURFACE_AREA>
384.8800000000001

> <JCHEM_REFRACTIVITY>
253.52630000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]ethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <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      19.649   9.322   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.629   9.322   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.626  -0.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.647  -0.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.971   4.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.972   1.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.638   5.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.304   5.062   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.304   0.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.303   2.752   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.637   3.522   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.638   1.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.973   7.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.305   2.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.973   5.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.639   3.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.305   7.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.974   0.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.700  -4.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.968  -3.408   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.972   5.062   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.305   5.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.700  -5.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.974   1.982   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.971   1.212   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.304   3.522   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.303   1.212   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.302  -4.178   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.634  -6.488   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.307   2.752   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.307   4.292   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.967  -5.718   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.974   5.062   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.968   2.752   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.302   0.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.968   1.212   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.302   3.522   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.301  -1.868   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.302   5.062   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.967  -1.098   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.967  -4.178   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.640   4.292   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.636   1.212   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.635  -1.098   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.973   4.292   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.639   8.142   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.637   0.442   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.971   2.752   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.972   3.522   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.638   2.752   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.639   5.062   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      27.307  -0.328   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.034  -6.488   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.636  -3.408   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.302  -5.718   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.634  -8.028   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      28.641   1.982   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.641   5.062   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.301  -6.488   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      25.974   6.602   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.635   3.522   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.302  -1.098   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.636   5.832   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.968   5.832   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.634  -1.868   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.967   0.442   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.973   2.752   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.634  -3.408   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.968  -1.868   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      24.640   2.752   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.969   0.442   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.635   0.442   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.636   2.752   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.301  -3.408   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      23.306   5.062   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      16.638   4.292   0.000  0.00  0.00           C+0
CONECT    1   46                                                            
CONECT    2   46                                                            
CONECT    3   47                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7    8   21                                                       
CONECT    8    7   26                                                       
CONECT    9   12   25                                                       
CONECT   10   11   27                                                       
CONECT   11   10   48                                                       
CONECT   12    9   50                                                       
CONECT   13   15   46                                                       
CONECT   14   16   49                                                       
CONECT   15   13   51                                                       
CONECT   16   14   51                                                       
CONECT   17   22   46                                                       
CONECT   18   24   52                                                       
CONECT   19   23   68                                                       
CONECT   20   28   69                                                       
CONECT   21    7   22   49                                                  
CONECT   22   17   21   51                                                  
CONECT   23   19   29   53                                                  
CONECT   24   18   30   70                                                  
CONECT   25    9   47   48                                                  
CONECT   26    8   48   50                                                  
CONECT   27   10   47   71                                                  
CONECT   28   20   54   55                                                  
CONECT   29   23   32   56                                                  
CONECT   30   24   31   57                                                  
CONECT   31   30   33   58                                                  
CONECT   32   29   41   59                                                  
CONECT   33   31   42   60                                                  
CONECT   34   36   37   61                                                  
CONECT   35   36   43   62                                                  
CONECT   36   34   35   72                                                  
CONECT   37   34   39   73                                                  
CONECT   38   40   44   74                                                  
CONECT   39   37   63   64                                                  
CONECT   40   38   65   66                                                  
CONECT   41   32   68   74                                                  
CONECT   42   33   70   75                                                  
CONECT   43   35   71   73                                                  
CONECT   44   38   69   72                                                  
CONECT   45   51   67   75                                                  
CONECT   46    1    2   13   17                                             
CONECT   47    3    4   25   27                                             
CONECT   48    5   11   25   26                                             
CONECT   49    6   14   21   50                                             
CONECT   50   12   26   49   76                                             
CONECT   51   15   16   22   45                                             
CONECT   52   18                                                            
CONECT   53   23                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   39                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   40                                                            
CONECT   67   45                                                            
CONECT   68   19   41                                                       
CONECT   69   20   44                                                       
CONECT   70   24   42                                                       
CONECT   71   27   43                                                       
CONECT   72   36   44                                                       
CONECT   73   37   43                                                       
CONECT   74   38   41                                                       
CONECT   75   42   45                                                       
CONECT   76   50                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₀O₂₄

Average Mass

1089.1880 Da

Monoisotopic Mass

1088.50395 Da

IUPAC Name

6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]ethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]ethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(OC7OCC(O)C(O)C7O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C52H80O24/c1-47(2)14-16-52(46(68)76-43-34(61)32(59)31(58)25(19-53)71-43)17-15-50(6)22(23(52)18-47)8-9-27-49(5)12-11-28(48(3,4)26(49)10-13-51(27,50)7)72-44-36(63)37(35(62)38(74-44)40(64)65)73-45(70-21-29(55)56)39(41(66)67)75-42-33(60)30(57)24(54)20-69-42/h8,23-28,30-39,42-45,53-54,57-63H,9-21H2,1-7H3,(H,55,56)(H,64,65)(H,66,67)

InChI Key

SNRZYTINECPXAE-UHFFFAOYNA-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	1.14	ChemAxon
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	384.88 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	253.53 m³·mol⁻¹	ChemAxon
Polarizability	111.2 Å³	ChemAxon
Number of Rings	8	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 Betavulgaroside IX (NP0335609)

MOL for NP0335609 (Betavulgaroside IX)

3D MOL for NP0335609 (Betavulgaroside IX)

3D SDF for NP0335609 (Betavulgaroside IX)

3D-SDF for NP0335609 (Betavulgaroside IX)

PDB for NP0335609 (Betavulgaroside IX)

3D PDB for NP0335609 (Betavulgaroside IX)

SMILES for NP0335609 (Betavulgaroside IX)

INCHI for NP0335609 (Betavulgaroside IX)

Structure for NP0335609 (Betavulgaroside IX)

3D Structure for NP0335609 (Betavulgaroside IX)