NP-MRD: Showing NP-Card for 3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione (NP0324745)

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Record Information

Version

2.0

Created at

2022-09-12 05:00:40 UTC

Updated at

2022-09-12 05:00:40 UTC

NP-MRD ID

NP0324745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione

Description

3',4-Bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxy-2H-spiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione is found in Hapalopilus mutans. Based on a literature review very few articles have been published on 3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxy-2H-spiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207002D          

 53 55  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 27 28  2  0  0  0  0
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 30 31  2  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 50 51  1  0  0  0  0
 34 52  1  0  0  0  0
 26 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122207002D          

 53 55  0  0  0  0            999 V2000
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   11.1401    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 34 52  1  0  0  0  0
 26 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0324745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC1C(O)C(=O)C2(C(=O)OC3=C2C(CCCCCCCC=CCC=CCCCCC)=C(O)C(O)=C3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H68O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-39(35-38(47)41(36)48)53-45(52)46(40)43(50)37(42(49)44(46)51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35,37,42,47-49H,3-10,15-16,21-34H2,1-2H3

> <INCHI_KEY>
QGKJZCLUBBBWJY-UHFFFAOYSA-N

> <FORMULA>
C46H68O7

> <MOLECULAR_WEIGHT>
733.043

> <EXACT_MASS>
732.49650453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.64920800267437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxy-2H-spiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione

> <JCHEM_LOGP>
14.144075295999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.257821571699372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.06492201772324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7062870252118936

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
220.33009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.251 -16.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.903 -15.999   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.584 -16.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.236 -16.051   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.917 -16.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.431 -16.102   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.750 -16.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.098 -16.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.128 -14.614   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.476 -13.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.506 -12.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.187 -11.535   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.217  -9.995   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.898  -9.199   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.928  -7.660   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.609  -6.864   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.639  -5.324   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.679  -4.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.028  -5.273   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.057  -6.813   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.346  -4.477   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.695  -5.221   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.317  -2.937   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.968  -2.193   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.650  -2.989   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.514  -1.981   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.085  -0.562   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.711   0.756   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.619  -0.693   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.679  -0.973   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.547   0.562   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.997  -1.768   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.416  -1.169   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.648  -3.268   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.656  -4.432   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.168  -4.141   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.672  -2.686   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.185  -2.395   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.193  -3.559   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.705  -3.268   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.713  -4.432   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.226  -4.141   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.234  -5.305   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.746  -5.014   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.250  -3.559   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.762  -3.268   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.266  -1.813   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.779  -1.522   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.283  -0.067   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.795   0.224   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.299   1.679   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.114  -3.400   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.318  -4.718   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   18   26                                                  
CONECT   26   25   27   30   52                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   24                                                       
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   52                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   34   26   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₈O₇

Average Mass

733.0430 Da

Monoisotopic Mass

732.49650 Da

IUPAC Name

3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxy-2H-spiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione

Traditional Name

3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC1C(O)C(=O)C2(C(=O)OC3=C2C(CCCCCCCC=CCC=CCCCCC)=C(O)C(O)=C3)C1=O

InChI Identifier

InChI=1S/C46H68O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-39(35-38(47)41(36)48)53-45(52)46(40)43(50)37(42(49)44(46)51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35,37,42,47-49H,3-10,15-16,21-34H2,1-2H3

InChI Key

QGKJZCLUBBBWJY-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

Species Name	Source	Reference
Hapalopilus mutans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Coumaran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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
logP	14.14	ChemAxon
pKa (Strongest Acidic)	9.06	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	220.33 m³·mol⁻¹	ChemAxon
Polarizability	87.65 Å³	ChemAxon
Number of Rings	3	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

Not Available

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

163076425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione (NP0324745)

MOL for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

3D MOL for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

3D SDF for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

3D-SDF for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

PDB for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

3D PDB for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

SMILES for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

INCHI for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

Structure for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)

3D Structure for NP0324745 (3',4-bis(heptadeca-8,11-dien-1-yl)-4',5,6-trihydroxyspiro[1-benzofuran-3,1'-cyclopentane]-2,2',5'-trione)