NP-MRD: Showing NP-Card for YGM 6 (NP0335790)

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Record Information

Version

2.0

Created at

2024-09-11 03:14:52 UTC

Updated at

2024-09-11 03:14:52 UTC

NP-MRD ID

NP0335790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

YGM 6

Description

Based on a literature review very few articles have been published on YGM 6.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305472D          

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M  CHG  1  74   1
M  END


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 23 14  2  0  0  0  0
 24  7  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 13  1  0  0  0  0
 30 27  2  0  0  0  0
 31 16  1  0  0  0  0
 31 26  1  0  0  0  0
 32 17  2  0  0  0  0
 32 26  1  0  0  0  0
 33 14  1  0  0  0  0
 33 28  2  0  0  0  0
 34 15  1  0  0  0  0
 34 29  2  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 24  1  0  0  0  0
 49 35  2  0  0  0  0
 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 48  1  0  0  0  0
 53 50  1  0  0  0  0
 54 19  1  0  0  0  0
 55 25  1  0  0  0  0
 56 27  1  0  0  0  0
 57 28  1  0  0  0  0
 58 29  1  0  0  0  0
 59 30  1  0  0  0  0
 60 39  2  0  0  0  0
 61 40  2  0  0  0  0
 62 41  1  0  0  0  0
 63 42  1  0  0  0  0
 64 43  1  0  0  0  0
 65 44  1  0  0  0  0
 66 45  1  0  0  0  0
 67 46  1  0  0  0  0
 68 47  1  0  0  0  0
 69 48  1  0  0  0  0
 70  1  1  0  0  0  0
 70 33  1  0  0  0  0
 71  2  1  0  0  0  0
 71 34  1  0  0  0  0
 72 20  1  0  0  0  0
 72 40  1  0  0  0  0
 73 21  1  0  0  0  0
 73 39  1  0  0  0  0
 74 31  2  0  0  0  0
 74 49  1  0  0  0  0
 75 32  1  0  0  0  0
 75 51  1  0  0  0  0
 76 35  1  0  0  0  0
 76 53  1  0  0  0  0
 77 36  1  0  0  0  0
 77 51  1  0  0  0  0
 78 37  1  0  0  0  0
 78 52  1  0  0  0  0
 79 38  1  0  0  0  0
 79 53  1  0  0  0  0
 80 50  1  0  0  0  0
 80 52  1  0  0  0  0
M  CHG  1  74   1
M  END
> <DATABASE_ID>
NP0335790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(OC)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(O)=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C53H56O27/c1-70-33-14-23(4-9-28(33)57)6-12-40(61)72-20-37-42(63)45(66)48(69)52(78-37)80-50-46(67)43(64)38(21-73-39(60)11-5-22-3-8-27(56)30(59)13-22)79-53(50)76-35-18-26-31(74-49(35)24-7-10-29(58)34(15-24)71-2)16-25(55)17-32(26)75-51-47(68)44(65)41(62)36(19-54)77-51/h3-18,36-38,41-48,50-54,62-69H,19-21H2,1-2H3,(H4-,55,56,57,58,59,60,61)/p+1

> <INCHI_KEY>
TYNMGCKPAANSRA-UHFFFAOYNA-O

> <FORMULA>
C53H57O27

> <MOLECULAR_WEIGHT>
1126.011

> <EXACT_MASS>
1125.308172996

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
109.44597876139206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
1.9289999999999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.325119045791528

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659994254834392

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685860418065659

> <JCHEM_POLAR_SURFACE_AREA>
422.8000000000002

> <JCHEM_REFRACTIVITY>
276.8387999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <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      20.005  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.339  13.860   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.672  15.400   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   75  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   70                                                            
CONECT    2   71                                                            
CONECT    3    8   22                                                       
CONECT    4    9   23                                                       
CONECT    5   11   22                                                       
CONECT    6   12   23                                                       
CONECT    7   10   24                                                       
CONECT    8    3   27                                                       
CONECT    9    4   28                                                       
CONECT   10    7   29                                                       
CONECT   11    5   39                                                       
CONECT   12    6   40                                                       
CONECT   13   22   30                                                       
CONECT   14   23   33                                                       
CONECT   15   24   34                                                       
CONECT   16   25   31                                                       
CONECT   17   25   32                                                       
CONECT   18   26   35                                                       
CONECT   19   36   54                                                       
CONECT   20   37   72                                                       
CONECT   21   38   73                                                       
CONECT   22    3    5   13                                                  
CONECT   23    4    6   14                                                  
CONECT   24    7   15   49                                                  
CONECT   25   16   17   55                                                  
CONECT   26   18   31   32                                                  
CONECT   27    8   30   56                                                  
CONECT   28    9   33   57                                                  
CONECT   29   10   34   58                                                  
CONECT   30   13   27   59                                                  
CONECT   31   16   26   74                                                  
CONECT   32   17   26   75                                                  
CONECT   33   14   28   70                                                  
CONECT   34   15   29   71                                                  
CONECT   35   18   49   76                                                  
CONECT   36   19   41   77                                                  
CONECT   37   20   42   78                                                  
CONECT   38   21   43   79                                                  
CONECT   39   11   60   73                                                  
CONECT   40   12   61   72                                                  
CONECT   41   36   44   62                                                  
CONECT   42   37   45   63                                                  
CONECT   43   38   46   64                                                  
CONECT   44   41   47   65                                                  
CONECT   45   42   48   66                                                  
CONECT   46   43   50   67                                                  
CONECT   47   44   51   68                                                  
CONECT   48   45   52   69                                                  
CONECT   49   24   35   74                                                  
CONECT   50   46   53   80                                                  
CONECT   51   47   75   77                                                  
CONECT   52   48   78   80                                                  
CONECT   53   50   76   79                                                  
CONECT   54   19                                                            
CONECT   55   25                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   42                                                            
CONECT   64   43                                                            
CONECT   65   44                                                            
CONECT   66   45                                                            
CONECT   67   46                                                            
CONECT   68   47                                                            
CONECT   69   48                                                            
CONECT   70    1   33                                                       
CONECT   71    2   34                                                       
CONECT   72   20   40                                                       
CONECT   73   21   39                                                       
CONECT   74   31   49                                                       
CONECT   75   32   51                                                       
CONECT   76   35   53                                                       
CONECT   77   36   51                                                       
CONECT   78   37   52                                                       
CONECT   79   38   53                                                       
CONECT   80   50   52                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₅₇O₂₇

Average Mass

1126.0110 Da

Monoisotopic Mass

1125.30817 Da

IUPAC Name

3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(OC)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(O)=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1/C53H56O27/c1-70-33-14-23(4-9-28(33)57)6-12-40(61)72-20-37-42(63)45(66)48(69)52(78-37)80-50-46(67)43(64)38(21-73-39(60)11-5-22-3-8-27(56)30(59)13-22)79-53(50)76-35-18-26-31(74-49(35)24-7-10-29(58)34(15-24)71-2)16-25(55)17-32(26)75-51-47(68)44(65)41(62)36(19-54)77-51/h3-18,36-38,41-48,50-54,62-69H,19-21H2,1-2H3,(H4-,55,56,57,58,59,60,61)/p+1

InChI Key

TYNMGCKPAANSRA-UHFFFAOYNA-O

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	1.93	ChemAxon
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	422.8 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	276.84 m³·mol⁻¹	ChemAxon
Polarizability	109.45 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

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

Showing NP-Card for YGM 6 (NP0335790)

MOL for NP0335790 (YGM 6)

3D MOL for NP0335790 (YGM 6)

3D SDF for NP0335790 (YGM 6)

3D-SDF for NP0335790 (YGM 6)

PDB for NP0335790 (YGM 6)

3D PDB for NP0335790 (YGM 6)

SMILES for NP0335790 (YGM 6)

INCHI for NP0335790 (YGM 6)

Structure for NP0335790 (YGM 6)

3D Structure for NP0335790 (YGM 6)