NP-MRD: Showing NP-Card for 3,2'-Epilarixinol (NP0137751)

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Record Information

Version

2.0

Created at

2022-05-31 16:32:00 UTC

Updated at

2022-05-31 16:32:00 UTC

NP-MRD ID

NP0137751

Secondary Accession Numbers

NP0331453

Natural Product Identification

Common Name

3,2'-Epilarixinol

Description

3,2'-Epilarixinol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 3,2'-Epilarixinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218322D          

 43 49  0  0  1  0            999 V2000
    2.0899    1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9473    1.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -0.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3796   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652305312218322D          

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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 24 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 16 36  1  0  0  0  0
  2 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(OC2=CC(O)=CC(O)=C2[C@]11C(=O)OC2=C1C1=C(C[C@]([H])(O)[C@]([H])(O1)C1=CC=C(O)C=C1)C(O)=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26+,28-,30+/m0/s1

> <INCHI_KEY>
RNDNBGULZNCSNB-PXRMNYBDSA-N

> <FORMULA>
C30H22O10

> <MOLECULAR_WEIGHT>
542.496

> <EXACT_MASS>
542.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.867133911257305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,11'S,12'R)-4,6,8',11'-tetrahydroxy-2,12'-bis(4-hydroxyphenyl)-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),7'-trien-4'-one

> <JCHEM_LOGP>
4.057076058333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.045384890022104

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.588601347676589

> <JCHEM_PKA_STRONGEST_BASIC>
-3.293601310697049

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
139.0863

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,11'S,12'R)-4,6,8',11'-tetrahydroxy-2,12'-bis(4-hydroxyphenyl)-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),7'-trien-4'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       3.901   2.257   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.564   0.867   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.502   2.089   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.953   1.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.307   2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.620   1.505   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.012   2.299   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.579  -0.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.226  -0.769   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.552  -2.627   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.913   0.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.436  -0.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.309  -1.671   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.830  -1.937   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.371  -2.893   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.919  -2.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.960  -0.839   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.647  -0.035   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.293  -0.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.020   0.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.021   1.575   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.259   3.089   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -1.577   2.283   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.374   2.309   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.505   3.354   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       2.687   1.505   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.414   3.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.101   4.654   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.142   6.193   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.495   6.928   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.537   8.532   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.808   6.123   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.768   4.584   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.253  -2.309   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.237  -3.624   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.566  -3.114   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.025   0.907   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.220  -0.406   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.680  -0.365   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.054   0.988   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.781   0.670   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.750   2.301   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.290   2.261   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   37                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11    2   13   17                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   24   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   19   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   16                                                       
CONECT   37    2   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₁₀

Average Mass

542.4960 Da

Monoisotopic Mass

542.12130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1207671-28-0

SMILES

[H][C@]1(OC2=CC(O)=CC(O)=C2[C@]11C(=O)OC2=C1C1=C(C[C@]([H])(O)[C@]([H])(O1)C1=CC=C(O)C=C1)C(O)=C2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26+,28-,30+/m0/s1

InChI Key

RNDNBGULZNCSNB-PXRMNYBDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.2, CD₃OD, simulated)	lpecio@iung.pulawy.pl	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan lactone
Neolignan skeleton
Hydroxyflavonoid
Flavan-3-ol
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
1-benzopyran
Benzopyran
Chromane
Coumaran
Benzofuran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
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

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

33823861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102594520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,2'-Epilarixinol (NP0137751)

MOL for NP0137751 (3,2'-Epilarixinol)

3D MOL for NP0137751 (3,2'-Epilarixinol)

3D SDF for NP0137751 (3,2'-Epilarixinol)

3D-SDF for NP0137751 (3,2'-Epilarixinol)

PDB for NP0137751 (3,2'-Epilarixinol)

3D PDB for NP0137751 (3,2'-Epilarixinol)

SMILES for NP0137751 (3,2'-Epilarixinol)

INCHI for NP0137751 (3,2'-Epilarixinol)

Structure for NP0137751 (3,2'-Epilarixinol)

3D Structure for NP0137751 (3,2'-Epilarixinol)