NP-MRD: Showing NP-Card for Deshydroxyoctafuhalol C eicosaacetate (NP0082562)

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Record Information

Version

1.0

Created at

2022-04-29 03:37:21 UTC

Updated at

2022-04-29 03:37:21 UTC

NP-MRD ID

NP0082562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deshydroxyoctafuhalol C eicosaacetate

Description

Deshydroxyoctafuhalol C icosaacetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Deshydroxyoctafuhalol C eicosaacetate is found in Carpophyllum angustifolium and Sargassum spinuligerum. Based on a literature review very few articles have been published on Deshydroxyoctafuhalol C icosaacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205372D          

135142  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292205372D          

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M  END
> <DATABASE_ID>
NP0082562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC2=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC4=C(OC(C)=O)C=C(OC5=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C5OC5=C(OC(C)=O)C=C(OC6=C(OC(C)=O)C=C(OC(C)=O)C=C6OC(C)=O)C=C5OC(C)=O)C=C4OC(C)=O)C=C(OC(C)=O)C(OC(C)=O)=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C88H74O47/c1-35(89)109-55-21-56(110-36(2)90)23-57(22-55)130-83-73(32-70(120-46(12)100)80(123-49(15)103)86(83)126-52(18)106)133-78-66(116-42(8)96)28-60(29-67(78)117-43(9)97)132-85-75(34-72(122-48(14)102)82(125-51(17)105)88(85)128-54(20)108)135-79-68(118-44(10)98)30-61(31-69(79)119-45(11)99)131-84-74(33-71(121-47(13)101)81(124-50(16)104)87(84)127-53(19)107)134-77-64(114-40(6)94)26-59(27-65(77)115-41(7)95)129-76-62(112-38(4)92)24-58(111-37(3)91)25-63(76)113-39(5)93/h21-34H,1-20H3

> <INCHI_KEY>
TWZDKUUODQPLGO-UHFFFAOYSA-N

> <FORMULA>
C88H74O47

> <MOLECULAR_WEIGHT>
1883.513

> <EXACT_MASS>
1882.340039523

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
209

> <JCHEM_AVERAGE_POLARIZABILITY>
178.27564000925094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.6204755836666624

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.963859259533053

> <JCHEM_POLAR_SURFACE_AREA>
590.6100000000002

> <JCHEM_REFRACTIVITY>
432.3915999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]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  104  O   UNK     0     -44.011 -25.410   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0     -44.011 -23.870   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -42.678 -23.100   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0     -45.345 -23.100   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0     -38.677 -28.490   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0     -38.677 -30.030   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0     -37.343 -30.800   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0     -40.010 -30.800   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0     -30.675 -23.870   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0     -29.341 -23.100   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0     -28.007 -23.870   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0     -29.341 -21.560   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0     -33.342 -16.170   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0     -33.342 -14.630   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0     -32.008 -13.860   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0     -34.676 -13.860   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0     -30.675 -14.630   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0     -28.879 -14.322   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0     -27.545 -15.092   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0     -29.341 -12.320   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0     -28.007 -16.170   0.000  0.00  0.00           O+0
HETATM  125  C   UNK     0     -28.007 -14.630   0.000  0.00  0.00           C+0
HETATM  126  O   UNK     0     -26.674 -13.860   0.000  0.00  0.00           O+0
HETATM  127  C   UNK     0     -29.341 -13.860   0.000  0.00  0.00           C+0
HETATM  128  O   UNK     0     -22.673 -19.250   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0     -21.339 -18.480   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0     -21.339 -16.940   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0     -20.005 -19.250   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0     -25.340 -14.630   0.000  0.00  0.00           O+0
HETATM  133  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0     -24.006 -12.320   0.000  0.00  0.00           O+0
HETATM  135  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2    6  132                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4  128                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10  124                                                  
CONECT   10    9   11  120                                                  
CONECT   11   10   12  116                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17  112                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   29   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   27   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47  108                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   48   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58  104                                                  
CONECT   58   57   59  100                                                  
CONECT   59   58   60   96                                                  
CONECT   60   59   61                                                       
CONECT   61   60   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   92                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   73                                                  
CONECT   67   66   68                                                       
CONECT   68   67   63   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   66   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76   88                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   84                                                  
CONECT   78   77   79                                                       
CONECT   79   78   74   80                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   77   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   75   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   64   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   59   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   58  101                                                       
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104   57  105                                                       
CONECT  105  104  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105                                                            
CONECT  108   46  109                                                       
CONECT  109  108  110  111                                                  
CONECT  110  109                                                            
CONECT  111  109                                                            
CONECT  112   16  113                                                       
CONECT  113  112  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113                                                            
CONECT  116   11  117                                                       
CONECT  117  116  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117                                                            
CONECT  120   10  121                                                       
CONECT  121  120  122  123                                                  
CONECT  122  121                                                            
CONECT  123  121                                                            
CONECT  124    9  125                                                       
CONECT  125  124  126  127                                                  
CONECT  126  125                                                            
CONECT  127  125                                                            
CONECT  128    3  129                                                       
CONECT  129  128  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129                                                            
CONECT  132    1  133                                                       
CONECT  133  132  134  135                                                  
CONECT  134  133                                                            
CONECT  135  133                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  284    0
END

View in JSmol

Synonyms

Value	Source
Deshydroxyoctafuhalol C icosaacetic acid	Generator

Chemical Formula

C₈₈H₇₄O₄₇

Average Mass

1883.5130 Da

Monoisotopic Mass

1882.34004 Da

IUPAC Name

3-(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC2=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC4=C(OC(C)=O)C=C(OC5=C(OC(C)=O)C(OC(C)=O)=C(OC(C)=O)C=C5OC5=C(OC(C)=O)C=C(OC6=C(OC(C)=O)C=C(OC(C)=O)C=C6OC(C)=O)C=C5OC(C)=O)C=C4OC(C)=O)C=C(OC(C)=O)C(OC(C)=O)=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C88H74O47/c1-35(89)109-55-21-56(110-36(2)90)23-57(22-55)130-83-73(32-70(120-46(12)100)80(123-49(15)103)86(83)126-52(18)106)133-78-66(116-42(8)96)28-60(29-67(78)117-43(9)97)132-85-75(34-72(122-48(14)102)82(125-51(17)105)88(85)128-54(20)108)135-79-68(118-44(10)98)30-61(31-69(79)119-45(11)99)131-84-74(33-71(121-47(13)101)81(124-50(16)104)87(84)127-53(19)107)134-77-64(114-40(6)94)26-59(27-65(77)115-41(7)95)129-76-62(112-38(4)92)24-58(111-37(3)91)25-63(76)113-39(5)93/h21-34H,1-20H3

InChI Key

TWZDKUUODQPLGO-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
Sargassum spinuligerum	Chromalveolata	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Diphenylether
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	5.26	ALOGPS
logP	4.62	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	590.61 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	432.39 m³·mol⁻¹	ChemAxon
Polarizability	178.28 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

C00049442

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

16182812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Deshydroxyoctafuhalol C eicosaacetate (NP0082562)

MOL for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

3D MOL for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

3D SDF for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

3D-SDF for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

PDB for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

3D PDB for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

SMILES for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

INCHI for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

Structure for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)

3D Structure for NP0082562 (Deshydroxyoctafuhalol C eicosaacetate)