NP-MRD: Showing NP-Card for 1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0157714)

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Record Information

Version

2.0

Created at

2022-09-02 15:09:47 UTC

Updated at

2022-09-02 15:09:47 UTC

NP-MRD ID

NP0157714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Description

SCHEMBL9039717 belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on SCHEMBL9039717.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217092D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022217092D          

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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC1=CC=CC=C1)C(OC(C)=O)C(=C)CCC12OC(C(O)C1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)

> <INCHI_KEY>
RUIMBWGGEYKRPS-UHFFFAOYSA-N

> <FORMULA>
C25H30O13

> <MOLECULAR_WEIGHT>
538.502

> <EXACT_MASS>
538.168641026

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.93714184090878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.0876084713333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.215950365431587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3690456972732994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8859933675130813

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
122.5473

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.169  -4.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.169  -2.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.503  -2.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.836  -2.974   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.170  -2.204   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.055  -0.668   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.184   0.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.730   1.851   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.777   2.980   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.228   2.194   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.707   0.150   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.178   0.604   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.591   1.685   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.316   3.201   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.864   2.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.477  -1.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.012  -1.069   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.680   0.319   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.880  -2.341   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.696  -1.281   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.914  -2.617   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.961  -3.746   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.442  -3.071   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.213  -4.594   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.165  -2.204   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.165  -0.664   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.169   0.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.503  -0.664   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.169   1.646   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.498  -2.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.498  -4.514   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.832  -2.204   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.166  -2.974   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.499  -2.204   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.833  -2.974   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.833  -4.514   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.499  -5.284   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.166  -4.514   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   23                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   20   21                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16    5                                                       
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    5   24                                                  
CONECT   24   23                                                            
CONECT   25    2   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₁₃

Average Mass

538.5020 Da

Monoisotopic Mass

538.16864 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(CC1=CC=CC=C1)C(OC(C)=O)C(=C)CCC12OC(C(O)C1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)

InChI Key

RUIMBWGGEYKRPS-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Phenylpropane
Beta-hydroxy acid
Oxepane
Ketal
Alpha-hydroxy acid
Monocyclic benzene moiety
Meta-dioxane
Hydroxy acid
Monosaccharide
Benzenoid
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

14345659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19104621

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0157714)

MOL for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D MOL for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D SDF for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D-SDF for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

PDB for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D PDB for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

SMILES for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

INCHI for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

Structure for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D Structure for NP0157714 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)