NP-MRD: Showing NP-Card for Kudzusaponin SA2 (NP0335752)

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Record Information

Version

2.0

Created at

2024-09-11 03:03:59 UTC

Updated at

2024-09-11 03:03:59 UTC

NP-MRD ID

NP0335752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kudzusaponin SA2

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


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> <DATABASE_ID>
NP0335752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C47H76O19/c1-42(2)16-21-20-8-9-25-44(4)12-11-26(63-41-35(31(55)30(54)34(64-41)38(59)60)65-40-33(57)29(53)28(52)23(17-48)62-40)45(5,19-49)24(44)10-13-47(25,7)46(20,6)15-14-43(21,3)37(36(42)58)66-39-32(56)27(51)22(50)18-61-39/h8,21-37,39-41,48-58H,9-19H2,1-7H3,(H,59,60)

> <INCHI_KEY>
SIODGEACWMQOFA-UHFFFAOYNA-N

> <FORMULA>
C47H76O19

> <MOLECULAR_WEIGHT>
945.106

> <EXACT_MASS>
944.498080227

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
102.22241824577408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.3893349933333314

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.912882021477815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363941029805661

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726857426576314

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
227.54980000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-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       1.412  -0.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.080  -1.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.255  -0.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.587  -1.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.599  -2.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.255   2.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.255   0.951   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.587   1.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.922   0.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.922  -0.592   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.257  -1.362   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.589  -0.592   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.589   0.951   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.924   1.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.258   0.951   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.590   1.721   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.578  -2.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.095  -2.273   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.924  -5.979   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.258  -5.209   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.590  -5.979   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.590  -7.519   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.589   4.031   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.924   3.261   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.258   4.031   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.590  -1.362   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.258  -0.592   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.924  -1.362   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.924  -2.899   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.258  -3.669   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.590  -2.899   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.925  -3.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.925  -5.209   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -13.257  -5.979   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.081   5.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.081   4.031   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.746   3.261   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.412   4.031   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.080   3.261   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.080   1.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.412   0.951   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.746   0.178   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.746   1.721   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.081   0.951   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.413   1.721   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.413   3.261   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.748   2.491   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.404   7.519   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.413   6.338   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.425   7.519   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.080   6.338   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.748   5.568   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.748   4.031   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.080   3.261   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.182  -0.386   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.257  -2.899   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -14.595  -3.669   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.979   3.207   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.749   1.875   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.287   1.875   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.055   3.207   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.287   4.534   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.749   4.534   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.979   0.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.055   0.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      14.595   3.207   0.000  0.00  0.00           O+0
CONECT    1    2   41                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   17                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   40                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   30                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   15   26   28                                                  
CONECT   28   12   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   20   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   56                                                  
CONECT   33   21   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36   49                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40    7   39   41                                                  
CONECT   41    1   40   43   55                                             
CONECT   42   43                                                            
CONECT   43   37   41   42   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   36   45   47   53                                             
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   35   48   50   52                                             
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   49   51   53                                                  
CONECT   53   46   52   54                                                  
CONECT   54   53   58                                                       
CONECT   55   41                                                            
CONECT   56   32   57                                                       
CONECT   57   56                                                            
CONECT   58   54   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   58   62                                                       
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   61                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₆O₁₉

Average Mass

945.1060 Da

Monoisotopic Mass

944.49808 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O

InChI Identifier

InChI=1/C47H76O19/c1-42(2)16-21-20-8-9-25-44(4)12-11-26(63-41-35(31(55)30(54)34(64-41)38(59)60)65-40-33(57)29(53)28(52)23(17-48)62-40)45(5,19-49)24(44)10-13-47(25,7)46(20,6)15-14-43(21,3)37(36(42)58)66-39-32(56)27(51)22(50)18-61-39/h8,21-37,39-41,48-58H,9-19H2,1-7H3,(H,59,60)

InChI Key

SIODGEACWMQOFA-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	-0.39	ChemAxon
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	315.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	227.55 m³·mol⁻¹	ChemAxon
Polarizability	102.22 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 Kudzusaponin SA2 (NP0335752)

MOL for NP0335752 (Kudzusaponin SA2)

3D MOL for NP0335752 (Kudzusaponin SA2)

3D SDF for NP0335752 (Kudzusaponin SA2)

3D-SDF for NP0335752 (Kudzusaponin SA2)

PDB for NP0335752 (Kudzusaponin SA2)

3D PDB for NP0335752 (Kudzusaponin SA2)

SMILES for NP0335752 (Kudzusaponin SA2)

INCHI for NP0335752 (Kudzusaponin SA2)

Structure for NP0335752 (Kudzusaponin SA2)

3D Structure for NP0335752 (Kudzusaponin SA2)