NP-MRD: Showing NP-Card for [3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan (NP0056284)

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Record Information

Version

2.0

Created at

2022-04-28 02:06:14 UTC

Updated at

2022-04-28 02:06:14 UTC

NP-MRD ID

NP0056284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan

Description

[3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan is found in Tamarindus indica and Tamarix indica .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204062D          

 61 69  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282204062D          

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M  END
> <DATABASE_ID>
NP0056284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H](O)C2=C(O)C=C(O)C([C@@H]3[C@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@@H](OC6=C5C(O)=CC(O)=C6)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2O[C@@H]1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H/t35-,36-,37+,38-,39+,40+,41+,42-,43-/m1/s1

> <INCHI_KEY>
PXMVHFKJSCHILV-WJWZFKHKSA-N

> <FORMULA>
C45H38O16

> <MOLECULAR_WEIGHT>
834.783

> <EXACT_MASS>
834.215985144

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
82.7787668908563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.428082829999999

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.111732606371257

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711834787823769

> <JCHEM_PKA_STRONGEST_BASIC>
-4.707124480780995

> <JCHEM_POLAR_SURFACE_AREA>
290.67999999999995

> <JCHEM_REFRACTIVITY>
214.28109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.573  -3.374   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.240  -7.994   0.000  0.00  0.00           O+0
CONECT    1    2    6   59                                                  
CONECT    2    1    3   56                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    4                                                            
CONECT   15    3   16   53                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   51                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   19                                                            
CONECT   30   18   31   48                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   40                                                            
CONECT   44   34                                                            
CONECT   45   33                                                            
CONECT   46   32   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   30   49                                                  
CONECT   49   48                                                            
CONECT   50   46                                                            
CONECT   51   17   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   15   54                                                  
CONECT   54   53                                                            
CONECT   55   51                                                            
CONECT   56    2   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58    1                                                       
CONECT   60   58                                                            
CONECT   61   56                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₈O₁₆

Average Mass

834.7830 Da

Monoisotopic Mass

834.21599 Da

IUPAC Name

(2R,3S,4S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](O)C2=C(O)C=C(O)C([C@@H]3[C@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@@H](OC6=C5C(O)=CC(O)=C6)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2O[C@@H]1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H/t35-,36-,37+,38-,39+,40+,41+,42-,43-/m1/s1

InChI Key

PXMVHFKJSCHILV-WJWZFKHKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tamarindus indica	Plant	KNApSAcK
Tamarix indica	Plant	KNApSAcK

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	3.93	ALOGPS
logP	4.43	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	290.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	214.28 m³·mol⁻¹	ChemAxon
Polarizability	82.78 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	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for [3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan (NP0056284)

MOL for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

3D MOL for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

3D SDF for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

3D-SDF for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

PDB for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

3D PDB for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

SMILES for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

INCHI for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

Structure for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)

3D Structure for NP0056284 ([3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan)