NP-MRD: Showing NP-Card for Tragopogonsaponin H (NP0335933)

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Record Information

Version

2.0

Created at

2024-09-11 03:55:43 UTC

Updated at

2024-09-11 03:55:43 UTC

NP-MRD ID

NP0335933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tragopogonsaponin H

Description

Based on a literature review very few articles have been published on Tragopogonsaponin H.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306272D          

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M  END


  Mrv2104 05262306272D          

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 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 77  2  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 52 55  1  0  0  0  0
 53 66  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 63 64  2  0  0  0  0
 66 67  1  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 72  1  0  0  0  0
 69 70  1  0  0  0  0
 69 76  1  0  0  0  0
 70 71  1  0  0  0  0
 70 75  1  0  0  0  0
 71 74  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+

> <INCHI_KEY>
QZHICJNADLHUTJ-XNTDXEJSNA-N

> <FORMULA>
C56H80O21

> <MOLECULAR_WEIGHT>
1089.235

> <EXACT_MASS>
1088.519209596

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
116.29542580177079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.235217858000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.397354352152094

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594119935780269

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621636054251

> <JCHEM_POLAR_SURFACE_AREA>
338.35

> <JCHEM_REFRACTIVITY>
267.8513

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-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      -5.358  -1.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.974  -2.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.742  -1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.742   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.742   1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.028   4.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.028   3.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.358   2.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.585   3.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.974   2.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.974   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.358   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.358   1.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.644   4.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.644   3.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.412   2.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.412   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.028   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.358   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.358  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.644   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.644   1.538   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.031   2.308   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.412  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.744   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.974   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.974  -1.538   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.363  -2.308   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.515  -3.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.744  -2.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.974  -3.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.644   6.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.412   5.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.182   6.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.698  -3.078   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.698  -4.618   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.033  -5.389   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.368  -4.618   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.368  -3.078   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.033  -2.308   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.033  -6.929   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.368  -7.699   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -14.703  -5.389   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.703  -2.308   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.033  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.366   3.078   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.366   4.616   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.698   5.389   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.028   4.616   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.028   3.078   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.698   2.308   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.698   0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.363   2.308   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.363   5.389   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.698  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.028  -1.538   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.366  -1.538   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.363  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.703  -1.538   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.038  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.371  -1.538   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.371  -3.078   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.038  -3.846   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.703  -3.078   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.703  -3.846   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      10.703   3.078   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.703   4.616   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      12.038   5.389   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.371   4.616   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.371   3.078   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.038   2.308   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.038   6.929   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      10.703   7.699   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.038   0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      14.703   2.308   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.703   5.389   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -10.698  -7.699   0.000  0.00  0.00           O+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   46                                                       
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   35                                                       
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
CONECT   35   28   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39   45                                                  
CONECT   41   37   42   77                                                  
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   23   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51   55                                                       
CONECT   53   50   66                                                       
CONECT   54   49                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55   58                                                       
CONECT   57   55                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   59   63                                                       
CONECT   65   62                                                            
CONECT   66   53   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   72                                                  
CONECT   69   68   70   76                                                  
CONECT   70   69   71   75                                                  
CONECT   71   66   70   74                                                  
CONECT   72   68   73                                                       
CONECT   73   72                                                            
CONECT   74   71                                                            
CONECT   75   70                                                            
CONECT   76   69                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₈₀O₂₁

Average Mass

1089.2350 Da

Monoisotopic Mass

1088.51921 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+

InChI Key

QZHICJNADLHUTJ-XNTDXEJSNA-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	3.24	ChemAxon
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	338.35 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	267.85 m³·mol⁻¹	ChemAxon
Polarizability	116.3 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

C00040532

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

Showing NP-Card for Tragopogonsaponin H (NP0335933)

MOL for NP0335933 (Tragopogonsaponin H)

3D MOL for NP0335933 (Tragopogonsaponin H)

3D SDF for NP0335933 (Tragopogonsaponin H)

3D-SDF for NP0335933 (Tragopogonsaponin H)

PDB for NP0335933 (Tragopogonsaponin H)

3D PDB for NP0335933 (Tragopogonsaponin H)

SMILES for NP0335933 (Tragopogonsaponin H)

INCHI for NP0335933 (Tragopogonsaponin H)

Structure for NP0335933 (Tragopogonsaponin H)

3D Structure for NP0335933 (Tragopogonsaponin H)