NP-MRD: Showing NP-Card for Bisisorhapontigenin A (NP0138571)

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Record Information

Version

2.0

Created at

2022-06-29 17:35:42 UTC

Updated at

2022-06-29 17:35:42 UTC

NP-MRD ID

NP0138571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bisisorhapontigenin A

Description

Bisisorhapontigenin A 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 Bisisorhapontigenin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219352D          

 39 43  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306292219352D          

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 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C2=CC(OC)=C(O)C=C2)=C2[C@@H]([C@H](OC2=C1)C1=CC(OC)=C(O)C=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O8/c1-36-23-13-18(6-4-17-5-8-24(34)26(10-17)37-2)29-28(16-23)39-31(19-7-9-25(35)27(14-19)38-3)30(29)20-11-21(32)15-22(33)12-20/h4-16,30-35H,1-3H3/b6-4+/t30-,31+/m0/s1

> <INCHI_KEY>
YPINWBUQDZTXDV-XKLXBFOWSA-N

> <FORMULA>
C31H28O8

> <MOLECULAR_WEIGHT>
528.557

> <EXACT_MASS>
528.178417862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.71059038395977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.791045994666666

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.492250965195977

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.954811275750671

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2794654257982625

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
147.44819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.400   0.175   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.940   0.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.235  -3.621   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.258  -2.547   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.591  -3.317   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.591  -4.857   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258  -5.627   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924  -4.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.924  -3.317   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.258  -7.167   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.925  -5.627   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.925  -7.167   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10    3                                                       
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19   14   20                                                       
CONECT   20   19                                                            
CONECT   21    7   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   23                                                            
CONECT   29    5   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   33   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈O₈

Average Mass

528.5570 Da

Monoisotopic Mass

528.17842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

865474-98-2

SMILES

COC1=CC(\C=C\C2=CC(OC)=C(O)C=C2)=C2[C@@H]([C@H](OC2=C1)C1=CC(OC)=C(O)C=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C31H28O8/c1-36-23-13-18(6-4-17-5-8-24(34)26(10-17)37-2)29-28(16-23)39-31(19-7-9-25(35)27(14-19)38-3)30(29)20-11-21(32)15-22(33)12-20/h4-16,30-35H,1-3H3/b6-4+/t30-,31+/m0/s1

InChI Key

YPINWBUQDZTXDV-XKLXBFOWSA-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 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
1-phenylcoumaran
Stilbene
Methoxyphenol
Coumaran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
Resorcinol
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
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

57257031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bisisorhapontigenin A (NP0138571)

MOL for NP0138571 (Bisisorhapontigenin A)

3D MOL for NP0138571 (Bisisorhapontigenin A)

3D SDF for NP0138571 (Bisisorhapontigenin A)

3D-SDF for NP0138571 (Bisisorhapontigenin A)

PDB for NP0138571 (Bisisorhapontigenin A)

3D PDB for NP0138571 (Bisisorhapontigenin A)

SMILES for NP0138571 (Bisisorhapontigenin A)

INCHI for NP0138571 (Bisisorhapontigenin A)

Structure for NP0138571 (Bisisorhapontigenin A)

3D Structure for NP0138571 (Bisisorhapontigenin A)