NP-MRD: Showing NP-Card for Centellasaponin A (NP0335640)

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Record Information

Version

2.0

Created at

2024-09-11 02:32:40 UTC

Updated at

2024-09-11 02:32:41 UTC

NP-MRD ID

NP0335640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Centellasaponin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305042D          

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M  END


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M  END
> <DATABASE_ID>
NP0335640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4=C4CCC6C7(C)CC(O)C(O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8-20H2,1-7H3

> <INCHI_KEY>
UKZNRIQOGQPWHP-UHFFFAOYNA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.133

> <EXACT_MASS>
958.513730292

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
102.1919644662342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
-0.5673285729999965

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20104813928676

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754325936750279

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608900951

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
232.20820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

> <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      -7.997   3.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.997   2.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.663   1.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.331   2.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.331   3.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.663   4.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.997   1.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.666   2.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.666   3.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.997   4.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.337   4.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.337   5.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666   6.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.997   5.929   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.007   3.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.319   4.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.319   5.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.007   6.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.642   6.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.642   8.222   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.319   8.983   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.007   8.222   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.331   4.395   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.331   1.312   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.434  -0.024   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.889  -0.024   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.663  -1.361   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.331   5.168   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.666   5.168   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.337   2.852   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.642   5.168   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.547  10.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.090  10.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.992   5.929   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.642   3.626   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.329   5.168   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.329   3.626   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.663   2.852   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.995   3.626   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.995   5.168   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.663   5.929   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.663   1.312   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.329   0.531   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.331   2.852   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.331   5.929   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.663   7.469   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.064  -1.053   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.727  -1.834   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.727  -3.376   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.064  -4.148   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.398  -3.376   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.398  -1.834   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.396  -4.148   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.061  -3.376   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.064  -5.690   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.735  -4.148   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.735  -1.053   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.727  -6.461   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.396  -5.690   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.061  -6.461   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.061  -8.004   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.396  -8.777   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.727  -8.004   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.275  -5.690   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.275  -8.777   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.396 -10.320   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.064  -8.777   0.000  0.00  0.00           O+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   30                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32   33                                             
CONECT   22   18   21                                                       
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3   27                                                       
CONECT   27   26                                                            
CONECT   28    5                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   17   34   35                                                  
CONECT   32   21                                                            
CONECT   33   21                                                            
CONECT   34   31   36                                                       
CONECT   35   31                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   46                                                  
CONECT   42   38   43                                                       
CONECT   43   42   47                                                       
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   41                                                            
CONECT   47   43   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   56                                                  
CONECT   52   47   51   57                                                  
CONECT   53   49   54                                                       
CONECT   54   53                                                            
CONECT   55   50   58                                                       
CONECT   56   51                                                            
CONECT   57   52                                                            
CONECT   58   55   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   64                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   66                                                  
CONECT   63   58   62   67                                                  
CONECT   64   60                                                            
CONECT   65   61                                                            
CONECT   66   62                                                            
CONECT   67   63                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₈O₁₉

Average Mass

959.1330 Da

Monoisotopic Mass

958.51373 Da

IUPAC Name

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

Traditional Name

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4=C4CCC6C7(C)CC(O)C(O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8-20H2,1-7H3

InChI Key

UKZNRIQOGQPWHP-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	-0.57	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	315.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	232.21 m³·mol⁻¹	ChemAxon
Polarizability	102.19 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 Centellasaponin A (NP0335640)

MOL for NP0335640 (Centellasaponin A)

3D MOL for NP0335640 (Centellasaponin A)

3D SDF for NP0335640 (Centellasaponin A)

3D-SDF for NP0335640 (Centellasaponin A)

PDB for NP0335640 (Centellasaponin A)

3D PDB for NP0335640 (Centellasaponin A)

SMILES for NP0335640 (Centellasaponin A)

INCHI for NP0335640 (Centellasaponin A)

Structure for NP0335640 (Centellasaponin A)

3D Structure for NP0335640 (Centellasaponin A)