NP-MRD: Showing NP-Card for Fucodifucotetraphlorethol A eicosaacetate (NP0082573)

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Record Information

Version

1.0

Created at

2022-04-29 03:38:02 UTC

Updated at

2022-04-29 03:38:02 UTC

NP-MRD ID

NP0082573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fucodifucotetraphlorethol A eicosaacetate

Description

Fucodifucotetraphlorethol A icosaacetate belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton. Fucodifucotetraphlorethol A eicosaacetate is found in Carpophyllum angustifolium, Cystophora torulosa and Sargassum spinuligerum. Based on a literature review very few articles have been published on Fucodifucotetraphlorethol A icosaacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205382D          

132139  0  0  0  0            999 V2000
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M  END

     RDKit          3D

206213  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292205382D          

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M  END
> <DATABASE_ID>
NP0082573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C(=C(OC(C)=O)C(=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C(=C(OC3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C88H74O44/c1-35(89)109-55-21-56(110-36(2)90)23-57(22-55)129-81-72(131-83-74(124-50(16)104)34-69(130-82-70(122-48(14)102)30-61(114-40(6)94)31-71(82)123-49(15)103)78(85(83)126-52(18)106)75-63(116-42(8)96)24-58(111-37(3)91)25-64(75)117-43(9)97)32-62(115-41(7)95)33-73(81)132-88-86(127-53(19)107)79(76-65(118-44(10)98)26-59(112-38(4)92)27-66(76)119-45(11)99)84(125-51(17)105)80(87(88)128-54(20)108)77-67(120-46(12)100)28-60(113-39(5)93)29-68(77)121-47(13)101/h21-34H,1-20H3

> <INCHI_KEY>
CDFZWFRJEQFCDV-UHFFFAOYSA-N

> <FORMULA>
C88H74O44

> <MOLECULAR_WEIGHT>
1835.516

> <EXACT_MASS>
1834.355295663

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
206

> <JCHEM_AVERAGE_POLARIZABILITY>
171.85016313564293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(acetyloxy)-4-[2,2',4,4',6,6'-hexakis(acetyloxy)-5-[5-(acetyloxy)-2-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]phenyl acetate

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.061290120666665

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.216219432591141

> <JCHEM_POLAR_SURFACE_AREA>
562.9200000000002

> <JCHEM_REFRACTIVITY>
429.0777999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(acetyloxy)-4-[2,2',4,4',6,6'-hexakis(acetyloxy)-5-[5-(acetyloxy)-2-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
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HETATM  114  C   UNK     0     -21.147 -18.028   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0     -19.869 -17.169   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0     -21.042 -19.564   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0     -11.885 -16.624   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0     -13.164 -17.483   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0     -14.547 -16.806   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0     -13.059 -19.020   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0     -10.502 -17.302   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0     -10.398 -18.838   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0      -9.015 -19.516   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0     -11.676 -19.697   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      -5.180 -16.939   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      -3.902 -16.080   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      -4.007 -14.543   0.000  0.00  0.00           O+0
HETATM  128  C   UNK     0      -2.519 -16.757   0.000  0.00  0.00           C+0
HETATM  129  O   UNK     0      -8.156 -12.511   0.000  0.00  0.00           O+0
HETATM  130  C   UNK     0      -6.877 -11.652   0.000  0.00  0.00           C+0
HETATM  131  O   UNK     0      -6.982 -10.116   0.000  0.00  0.00           O+0
HETATM  132  C   UNK     0      -5.494 -12.329   0.000  0.00  0.00           C+0
CONECT    1    2    6  129                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4  125                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6  121                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9  117                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   22                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   18   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    9   40                                                       
CONECT   40   39   41   60                                                  
CONECT   41   40   42   57                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   45   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   41   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59   40                                                       
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   57   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68  113                                                  
CONECT   68   67   69   95                                                  
CONECT   69   68   70   76                                                  
CONECT   70   69   71                                                       
CONECT   71   70   66   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   69   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   79   91                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   87                                                  
CONECT   81   80   82                                                       
CONECT   82   81   77   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   80   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   78   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   68   96  100                                                  
CONECT   96   95   97  109                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  105                                                  
CONECT   99   98  100                                                       
CONECT  100   99   95  101                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105   98  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106                                                            
CONECT  109   96  110                                                       
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110                                                            
CONECT  113   67  114                                                       
CONECT  114  113  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117    8  118                                                       
CONECT  118  117  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118                                                            
CONECT  121    5  122                                                       
CONECT  122  121  123  124                                                  
CONECT  123  122                                                            
CONECT  124  122                                                            
CONECT  125    3  126                                                       
CONECT  126  125  127  128                                                  
CONECT  127  126                                                            
CONECT  128  126                                                            
CONECT  129    1  130                                                       
CONECT  130  129  131  132                                                  
CONECT  131  130                                                            
CONECT  132  130                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  278    0
END

View in JSmol

Synonyms

Value	Source
Fucodifucotetraphlorethol a icosaacetic acid	Generator

Chemical Formula

C₈₈H₇₄O₄₄

Average Mass

1835.5160 Da

Monoisotopic Mass

1834.35530 Da

IUPAC Name

3,5-bis(acetyloxy)-4-[2,2',4,4',6,6'-hexakis(acetyloxy)-5-[5-(acetyloxy)-2-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]phenyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C(=C(OC(C)=O)C(=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C(=C(OC3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C88H74O44/c1-35(89)109-55-21-56(110-36(2)90)23-57(22-55)129-81-72(131-83-74(124-50(16)104)34-69(130-82-70(122-48(14)102)30-61(114-40(6)94)31-71(82)123-49(15)103)78(85(83)126-52(18)106)75-63(116-42(8)96)24-58(111-37(3)91)25-64(75)117-43(9)97)32-62(115-41(7)95)33-73(81)132-88-86(127-53(19)107)79(76-65(118-44(10)98)26-59(112-38(4)92)27-66(76)119-45(11)99)84(125-51(17)105)80(87(88)128-54(20)108)77-67(120-46(12)100)28-60(113-39(5)93)29-68(77)121-47(13)101/h21-34H,1-20H3

InChI Key

CDFZWFRJEQFCDV-UHFFFAOYSA-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
Carpophyllum angustifolium	Chromalveolata	KNApSAcK
Cystophora torulosa	Chromalveolata	KNApSAcK
Sargassum spinuligerum	Chromalveolata	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

M-terphenyls

Alternative Parents

Substituents

Meta-terphenyl
Tannin
Diphenylether
Biphenyl
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	4.96	ALOGPS
logP	5.06	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	562.92 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	429.08 m³·mol⁻¹	ChemAxon
Polarizability	171.85 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

C00049456

Chemspider ID

10476931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21774820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fucodifucotetraphlorethol A eicosaacetate (NP0082573)

MOL for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

3D MOL for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

3D SDF for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

3D-SDF for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

PDB for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

3D PDB for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

SMILES for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

INCHI for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

Structure for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)

3D Structure for NP0082573 (Fucodifucotetraphlorethol A eicosaacetate)