NP-MRD: Showing NP-Card for Secaloside A (NP0336038)

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Record Information

Version

2.0

Created at

2024-09-11 04:27:03 UTC

Updated at

2024-09-11 04:27:03 UTC

NP-MRD ID

NP0336038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secaloside A

Description

Based on a literature review very few articles have been published on Secaloside A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306592D          

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M  END


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 50 56  1  0  0  0  0
 51 52  1  0  0  0  0
 52 71  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 66  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 69 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60)

> <INCHI_KEY>
YKJNAQAMDVTTGV-UHFFFAOYNA-N

> <FORMULA>
C46H51NO24

> <MOLECULAR_WEIGHT>
1001.897

> <EXACT_MASS>
1001.280101526

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
95.6657969616813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0^{4,12}.0^{5,10}]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

> <JCHEM_LOGP>
-2.2852500956666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.083745463911592

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464830727107095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678693503937946

> <JCHEM_POLAR_SURFACE_AREA>
385.9100000000001

> <JCHEM_REFRACTIVITY>
229.33620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0^{4,12}.0^{5,10}]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate

> <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     -14.472  -1.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.472  -3.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.140  -3.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.811  -3.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.811  -1.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.140  -0.788   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -10.348  -3.570   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -9.447  -2.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.348  -1.086   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.907  -2.323   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.871   0.377   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.382   0.775   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.982   2.261   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.294  -0.316   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.518   2.261   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.748   0.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.518  -0.408   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.748  -1.742   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.208  -1.742   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.438  -0.408   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.208   0.927   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.518  -3.077   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.438  -3.077   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.898  -0.408   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.801  -1.127   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.436  -1.178   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.385  -2.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.691  -3.534   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.049  -2.813   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.100  -1.275   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.794  -0.462   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.975  -3.442   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.491  -3.339   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.433  -2.130   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.573  -0.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.509  -5.949   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.102   0.588   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.437   1.358   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.437   2.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.102   3.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.767   2.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.767   1.358   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.433   3.667   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.098   2.897   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.102   5.207   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.441  -7.058   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.287  -5.949   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.520  -3.506   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.060  -3.506   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.534  -2.043   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.287  -1.139   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.040  -2.043   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.617  -4.753   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.932  -3.531   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.472  -3.531   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.534   0.909   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.534   4.389   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.765   5.723   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.222   5.723   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.450   4.389   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.222   3.051   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.765   3.051   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.765   1.512   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.452   1.717   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.910   4.389   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.452   7.058   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.912   7.058   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.973  -2.130   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.743  -3.465   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       7.743  -0.795   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.283  -3.465   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   16   20                                                       
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20   26                                                       
CONECT   25   17                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   35                                                  
CONECT   31   26   30                                                       
CONECT   32   27                                                            
CONECT   33   29   34   36                                                  
CONECT   34   33   35   68                                                  
CONECT   35   30   34   37                                                  
CONECT   36   33   46   47                                                  
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   37   41                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   36                                                            
CONECT   47   36   49                                                       
CONECT   48   49   52   53                                                  
CONECT   49   47   48   50                                                  
CONECT   50   49   51   54   56                                             
CONECT   51   50   52                                                       
CONECT   52   48   51   71                                                  
CONECT   53   48                                                            
CONECT   54   50   55                                                       
CONECT   55   54                                                            
CONECT   56   50   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   57   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   59   67                                                       
CONECT   67   66                                                            
CONECT   68   34   69   70                                                  
CONECT   69   68   71                                                       
CONECT   70   68                                                            
CONECT   71   52   69                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₅₁NO₂₄

Average Mass

1001.8970 Da

Monoisotopic Mass

1001.28010 Da

IUPAC Name

(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0^{4,12}.0^{5,10}]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60)

InChI Key

YKJNAQAMDVTTGV-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	-2.3	ChemAxon
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	385.91 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	229.34 m³·mol⁻¹	ChemAxon
Polarizability	95.67 Å³	ChemAxon
Number of Rings	9	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Secaloside A (NP0336038)

MOL for NP0336038 (Secaloside A)

3D MOL for NP0336038 (Secaloside A)

3D SDF for NP0336038 (Secaloside A)

3D-SDF for NP0336038 (Secaloside A)

PDB for NP0336038 (Secaloside A)

3D PDB for NP0336038 (Secaloside A)

SMILES for NP0336038 (Secaloside A)

INCHI for NP0336038 (Secaloside A)

Structure for NP0336038 (Secaloside A)

3D Structure for NP0336038 (Secaloside A)