NP-MRD: Showing NP-Card for Epibartramiatriluteolin (NP0054428)

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Record Information

Version

2.0

Created at

2022-04-28 00:47:21 UTC

Updated at

2022-04-28 00:47:21 UTC

NP-MRD ID

NP0054428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epibartramiatriluteolin

Description

Bartramia-triluteolin belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Epibartramiatriluteolin is found in Bartramia pomiformis, Bartramia stricta and Rhizogonium distichum. Bartramia-triluteolin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520542D          

 63 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 44 81  1  0
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 47 83  1  0
 49 84  1  0
 50 85  1  0
M  END


  Mrv1533004171520542D          

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 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 56 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C(O)=C1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H26O18/c46-16-8-23(51)37-28(56)13-32(61-34(37)9-16)17-2-5-20(48)42(59)35(17)41-27(55)11-25(53)39-30(58)14-33(63-45(39)41)18-3-6-21(49)43(60)36(18)40-26(54)10-24(52)38-29(57)12-31(62-44(38)40)15-1-4-19(47)22(50)7-15/h1-14,46-55,59-60H

> <INCHI_KEY>
ZEFMSWXBNQLXHU-UHFFFAOYSA-N

> <FORMULA>
C45H26O18

> <MOLECULAR_WEIGHT>
854.685

> <EXACT_MASS>
854.111913997

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
77.96557985770431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[6-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dihydroxyphenyl]-2-{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
6.557330528

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.734064600269819

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.147622515696926

> <JCHEM_PKA_STRONGEST_BASIC>
-6.450142290579483

> <JCHEM_POLAR_SURFACE_AREA>
321.66

> <JCHEM_REFRACTIVITY>
222.8408

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-2-{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       2.623 -12.965   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.997 -11.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.902 -10.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.276  -8.905   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.522  -8.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.744  -8.744   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.118  -7.338   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.023  -6.092   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.414  -7.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.319  -8.422   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.693  -9.829   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.161  -9.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.465 -11.397   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.851  -8.261   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.756  -9.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.287  -9.346   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.914  -7.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.445  -7.779   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.008  -6.694   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.635  -5.287   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.477  -6.855   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.866  -4.459   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.198  -2.149   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12    2                                                       
CONECT   14   10   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   22   28                                                  
CONECT   35   32   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42   44   55                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   55                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54   43   49                                                  
CONECT   56   53   57   63                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   56                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₂₆O₁₈

Average Mass

854.6850 Da

Monoisotopic Mass

854.11191 Da

IUPAC Name

8-[6-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dihydroxyphenyl]-2-{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

8-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-2-{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C(O)=C1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C45H26O18/c46-16-8-23(51)37-28(56)13-32(61-34(37)9-16)17-2-5-20(48)42(59)35(17)41-27(55)11-25(53)39-30(58)14-33(63-45(39)41)18-3-6-21(49)43(60)36(18)40-26(54)10-24(52)38-29(57)12-31(62-44(38)40)15-1-4-19(47)22(50)7-15/h1-14,46-55,59-60H

InChI Key

ZEFMSWXBNQLXHU-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bartramia pomiformis	Plant	KNApSAcK
Bartramia stricta	Plant	KNApSAcK
Rhizogonium distichum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Biphenol
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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	4.79	ALOGPS
logP	6.56	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	321.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	222.84 m³·mol⁻¹	ChemAxon
Polarizability	77.97 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

16129918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epibartramiatriluteolin (NP0054428)

MOL for NP0054428 (Epibartramiatriluteolin)

3D MOL for NP0054428 (Epibartramiatriluteolin)

3D SDF for NP0054428 (Epibartramiatriluteolin)

3D-SDF for NP0054428 (Epibartramiatriluteolin)

PDB for NP0054428 (Epibartramiatriluteolin)

3D PDB for NP0054428 (Epibartramiatriluteolin)

SMILES for NP0054428 (Epibartramiatriluteolin)

INCHI for NP0054428 (Epibartramiatriluteolin)

Structure for NP0054428 (Epibartramiatriluteolin)

3D Structure for NP0054428 (Epibartramiatriluteolin)