NP-MRD: Showing NP-Card for YGM 1A (NP0335796)

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Record Information

Version

2.0

Created at

2024-09-11 03:16:37 UTC

Updated at

2024-09-11 03:16:37 UTC

NP-MRD ID

NP0335796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

YGM 1A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305482D          

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M  CHG  1  69   1
M  END


  Mrv2104 05262305482D          

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 47 42  1  0  0  0  0
 48 43  1  0  0  0  0
 49 45  1  0  0  0  0
 50 16  1  0  0  0  0
 51 22  2  0  0  0  0
 52 23  1  0  0  0  0
 53 25  1  0  0  0  0
 54 26  1  0  0  0  0
 55 27  1  0  0  0  0
 56 28  1  0  0  0  0
 57 35  2  0  0  0  0
 58 36  1  0  0  0  0
 59 37  1  0  0  0  0
 60 38  1  0  0  0  0
 61 39  1  0  0  0  0
 62 40  1  0  0  0  0
 63 41  1  0  0  0  0
 64 42  1  0  0  0  0
 65 43  1  0  0  0  0
 66 46  1  0  0  0  0
 67 17  1  0  0  0  0
 67 35  1  0  0  0  0
 68 18  1  0  0  0  0
 68 46  1  0  0  0  0
 69 29  2  0  0  0  0
 69 44  1  0  0  0  0
 70 30  1  0  0  0  0
 70 47  1  0  0  0  0
 71 31  1  0  0  0  0
 71 49  1  0  0  0  0
 72 32  1  0  0  0  0
 72 47  1  0  0  0  0
 73 34  1  0  0  0  0
 73 48  1  0  0  0  0
 74 33  1  0  0  0  0
 74 49  1  0  0  0  0
 75 45  1  0  0  0  0
 75 48  1  0  0  0  0
M  CHG  1  69   1
M  END
> <DATABASE_ID>
NP0335796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4OC4OC(COC(O)=C5C=CC(=O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C49H50O26/c50-16-32-36(58)39(61)42(64)47(72-32)70-30-14-23(52)13-29-24(30)15-31(44(69-29)21-5-9-26(54)28(56)12-21)71-49-45(41(63)38(60)33(74-49)17-67-35(57)10-2-19-1-8-25(53)27(55)11-19)75-48-43(65)40(62)37(59)34(73-48)18-68-46(66)20-3-6-22(51)7-4-20/h1-15,32-34,36-43,45,47-50,58-65H,16-18H2,(H5-,51,52,53,54,55,56,57,66)/p+1

> <INCHI_KEY>
GLMCQQPCNPVXHL-UHFFFAOYNA-O

> <FORMULA>
C49H51O26

> <MOLECULAR_WEIGHT>
1055.92

> <EXACT_MASS>
1055.266308182

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
101.94507889731354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.6072999999999962

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.64800128296758

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.031488028216689

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477724865148045

> <JCHEM_POLAR_SURFACE_AREA>
424.57000000000016

> <JCHEM_REFRACTIVITY>
268.8509000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-{[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]methyl}oxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-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       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  11.550   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       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   70  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    8   19                                                       
CONECT    2   10   19                                                       
CONECT    3    6   20                                                       
CONECT    4    7   20                                                       
CONECT    5    9   21                                                       
CONECT    6    3   22                                                       
CONECT    7    4   22                                                       
CONECT    8    1   25                                                       
CONECT    9    5   26                                                       
CONECT   10    2   35                                                       
CONECT   11   19   27                                                       
CONECT   12   21   28                                                       
CONECT   13   23   29                                                       
CONECT   14   23   30                                                       
CONECT   15   24   31                                                       
CONECT   16   32   50                                                       
CONECT   17   33   67                                                       
CONECT   18   34   68                                                       
CONECT   19    1    2   11                                                  
CONECT   20    3    4   46                                                  
CONECT   21    5   12   44                                                  
CONECT   22    6    7   51                                                  
CONECT   23   13   14   52                                                  
CONECT   24   15   29   30                                                  
CONECT   25    8   27   53                                                  
CONECT   26    9   28   54                                                  
CONECT   27   11   25   55                                                  
CONECT   28   12   26   56                                                  
CONECT   29   13   24   69                                                  
CONECT   30   14   24   70                                                  
CONECT   31   15   44   71                                                  
CONECT   32   16   36   72                                                  
CONECT   33   17   38   74                                                  
CONECT   34   18   37   73                                                  
CONECT   35   10   57   67                                                  
CONECT   36   32   39   58                                                  
CONECT   37   34   40   59                                                  
CONECT   38   33   41   60                                                  
CONECT   39   36   42   61                                                  
CONECT   40   37   43   62                                                  
CONECT   41   38   45   63                                                  
CONECT   42   39   47   64                                                  
CONECT   43   40   48   65                                                  
CONECT   44   21   31   69                                                  
CONECT   45   41   49   75                                                  
CONECT   46   20   66   68                                                  
CONECT   47   42   70   72                                                  
CONECT   48   43   73   75                                                  
CONECT   49   45   71   74                                                  
CONECT   50   16                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
CONECT   65   43                                                            
CONECT   66   46                                                            
CONECT   67   17   35                                                       
CONECT   68   18   46                                                       
CONECT   69   29   44                                                       
CONECT   70   30   47                                                       
CONECT   71   31   49                                                       
CONECT   72   32   47                                                       
CONECT   73   34   48                                                       
CONECT   74   33   49                                                       
CONECT   75   45   48                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₅₁O₂₆

Average Mass

1055.9200 Da

Monoisotopic Mass

1055.26631 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4OC4OC(COC(O)=C5C=CC(=O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1/C49H50O26/c50-16-32-36(58)39(61)42(64)47(72-32)70-30-14-23(52)13-29-24(30)15-31(44(69-29)21-5-9-26(54)28(56)12-21)71-49-45(41(63)38(60)33(74-49)17-67-35(57)10-2-19-1-8-25(53)27(55)11-19)75-48-43(65)40(62)37(59)34(73-48)18-68-46(66)20-3-6-22(51)7-4-20/h1-15,32-34,36-43,45,47-50,58-65H,16-18H2,(H5-,51,52,53,54,55,56,57,66)/p+1

InChI Key

GLMCQQPCNPVXHL-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	0.61	ChemAxon
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	424.57 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	268.85 m³·mol⁻¹	ChemAxon
Polarizability	101.95 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 YGM 1A (NP0335796)

MOL for NP0335796 (YGM 1A)

3D MOL for NP0335796 (YGM 1A)

3D SDF for NP0335796 (YGM 1A)

3D-SDF for NP0335796 (YGM 1A)

PDB for NP0335796 (YGM 1A)

3D PDB for NP0335796 (YGM 1A)

SMILES for NP0335796 (YGM 1A)

INCHI for NP0335796 (YGM 1A)

Structure for NP0335796 (YGM 1A)

3D Structure for NP0335796 (YGM 1A)