NP-MRD: Showing NP-Card for Vitisifuran B (NP0336356)

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Record Information

Version

2.0

Created at

2024-09-11 05:52:06 UTC

Updated at

2024-09-11 05:52:06 UTC

NP-MRD ID

NP0336356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vitisifuran B

Description

Based on a literature review very few articles have been published on Vitisifuran B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308242D          

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M  END


  Mrv2104 05262308242D          

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M  END
> <DATABASE_ID>
NP0336356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=C(C1C1=CC(O)=CC(O)=C1)C(\C=C\C1=CC3=C(OC(=C3C3=C4C(C(OC4=CC(O)=C3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C=C1)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1/C56H40O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-51,54-55,57-65H/b3-1+

> <INCHI_KEY>
RKYGXSRYQYKCPA-HNQUOIGGNA-N

> <FORMULA>
C56H40O12

> <MOLECULAR_WEIGHT>
904.924

> <EXACT_MASS>
904.251976728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
95.11490673055624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{4-[(1E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <JCHEM_LOGP>
11.285042658666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.827203816424584

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.433848609901588

> <JCHEM_PKA_STRONGEST_BASIC>
-5.525269814099914

> <JCHEM_POLAR_SURFACE_AREA>
213.66999999999996

> <JCHEM_REFRACTIVITY>
255.5763000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-[(1E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       9.363   5.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.448   2.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.770   6.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.933   7.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.212   9.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.552  -2.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.205  -2.789   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.465   6.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.744   9.648   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.391  -4.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.044  -4.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.287   1.453   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.795   3.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.685   8.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.530   5.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.921   5.043   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.705   3.061   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       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.253  10.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.202   3.890   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.307   8.563   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.959  -1.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.931   7.580   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.065   6.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.370   8.241   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.637  -4.947   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.850   4.091   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.241   3.536   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.846  10.016   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.634   1.732   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.880   0.827   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.499   9.737   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.338   8.206   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.745   7.580   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.388   0.827   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.775   8.724   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.864  -0.638   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      20.901   8.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.476  -6.478   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      17.314   3.615   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.096   2.506   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.850  -3.566   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.600  10.921   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.404  -0.638   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.005  10.058   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    3   28                                                       
CONECT    2   16   28                                                       
CONECT    3    1   32                                                       
CONECT    4   10   29                                                       
CONECT    5   11   29                                                       
CONECT    6   12   30                                                       
CONECT    7   13   30                                                       
CONECT    8   14   31                                                       
CONECT    9   15   31                                                       
CONECT   10    4   35                                                       
CONECT   11    5   35                                                       
CONECT   12    6   36                                                       
CONECT   13    7   36                                                       
CONECT   14    8   37                                                       
CONECT   15    9   37                                                       
CONECT   16    2   46                                                       
CONECT   17   28   44                                                       
CONECT   18   32   42                                                       
CONECT   19   33   38                                                       
CONECT   20   33   39                                                       
CONECT   21   34   40                                                       
CONECT   22   34   41                                                       
CONECT   23   38   39                                                       
CONECT   24   40   41                                                       
CONECT   25   43   45                                                       
CONECT   26   42   47                                                       
CONECT   27   43   48                                                       
CONECT   28    1    2   17                                                  
CONECT   29    4    5   54                                                  
CONECT   30    6    7   55                                                  
CONECT   31    8    9   56                                                  
CONECT   32    3   18   49                                                  
CONECT   33   19   20   50                                                  
CONECT   34   21   22   51                                                  
CONECT   35   10   11   57                                                  
CONECT   36   12   13   58                                                  
CONECT   37   14   15   59                                                  
CONECT   38   19   23   60                                                  
CONECT   39   20   23   61                                                  
CONECT   40   21   24   62                                                  
CONECT   41   22   24   63                                                  
CONECT   42   18   26   64                                                  
CONECT   43   25   27   65                                                  
CONECT   44   17   46   52                                                  
CONECT   45   25   52   53                                                  
CONECT   46   16   44   66                                                  
CONECT   47   26   49   67                                                  
CONECT   48   27   53   68                                                  
CONECT   49   32   47   50                                                  
CONECT   50   33   49   54                                                  
CONECT   51   34   53   55                                                  
CONECT   52   44   45   56                                                  
CONECT   53   45   48   51                                                  
CONECT   54   29   50   67                                                  
CONECT   55   30   51   68                                                  
CONECT   56   31   52   66                                                  
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
CONECT   65   43                                                            
CONECT   66   46   56                                                       
CONECT   67   47   54                                                       
CONECT   68   48   55                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₄₀O₁₂

Average Mass

904.9240 Da

Monoisotopic Mass

904.25198 Da

IUPAC Name

5-{4-[(1E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=C(C1C1=CC(O)=CC(O)=C1)C(\C=C\C1=CC3=C(OC(=C3C3=C4C(C(OC4=CC(O)=C3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C=C1)=CC(O)=C2

InChI Identifier

InChI=1/C56H40O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-51,54-55,57-65H/b3-1+

InChI Key

RKYGXSRYQYKCPA-HNQUOIGGNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	11.29	ChemAxon
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	213.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	255.58 m³·mol⁻¹	ChemAxon
Polarizability	95.11 Å³	ChemAxon
Number of Rings	11	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Vitisifuran B (NP0336356)

MOL for NP0336356 (Vitisifuran B)

3D MOL for NP0336356 (Vitisifuran B)

3D SDF for NP0336356 (Vitisifuran B)

3D-SDF for NP0336356 (Vitisifuran B)

PDB for NP0336356 (Vitisifuran B)

3D PDB for NP0336356 (Vitisifuran B)

SMILES for NP0336356 (Vitisifuran B)

INCHI for NP0336356 (Vitisifuran B)

Structure for NP0336356 (Vitisifuran B)

3D Structure for NP0336356 (Vitisifuran B)