NP-MRD: Showing NP-Card for Selaginellin F (NP0140138)

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Record Information

Version

2.0

Created at

2022-06-29 20:47:46 UTC

Updated at

2022-06-29 20:47:46 UTC

NP-MRD ID

NP0140138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Selaginellin F

Description

Selaginellin F belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Selaginellin F is found in Selaginella tamariscina. Selaginellin F is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509212D          

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M  END

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M  END


  Mrv1533004251509212D          

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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC=C(C2=CC=C(O)C=C2O)C(C(C2=CC=C(O)C=C2)=C2C=CC(=O)C=C2)=C1C#CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O6/c35-20-24-8-17-31(30-18-15-28(39)19-32(30)40)34(29(24)16-3-21-1-9-25(36)10-2-21)33(22-4-11-26(37)12-5-22)23-6-13-27(38)14-7-23/h1-2,4-15,17-19,35-37,39-40H,20H2

> <INCHI_KEY>
MTFKAPLXLHFEPO-UHFFFAOYSA-N

> <FORMULA>
C34H24O6

> <MOLECULAR_WEIGHT>
528.56

> <EXACT_MASS>
528.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
55.5953626953205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[6-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl](4-hydroxyphenyl)methylidene}cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
6.2462357389999985

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.945275894226405

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.368876107830143

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9070163382042846

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
161.79359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[6-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl](4-hydroxyphenyl)methylidene}cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       2.840  -2.630   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.506  -3.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.506  -4.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.840  -5.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.840  -7.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.506  -8.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.506  -9.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.173 -10.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.173 -11.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.506 -12.640   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.506 -14.180   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.840 -11.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.840 -10.330   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.174  -9.560   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.173  -7.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -7.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -6.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -7.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -6.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -5.260   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -4.490   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001  -4.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -5.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.810  -9.035   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.779 -10.179   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.255 -11.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.761 -11.964   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.237 -13.429   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.792 -10.820   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.316  -9.355   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.173  -5.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.161  -4.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.495  -4.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.828  -3.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.162  -4.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.496  -3.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.496  -1.860   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.829  -1.090   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.162  -1.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.828  -1.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15    6   16   31                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   16   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   15    3   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₆

Average Mass

528.5600 Da

Monoisotopic Mass

528.15729 Da

IUPAC Name

4-{[6-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl](4-hydroxyphenyl)methylidene}cyclohexa-2,5-dien-1-one

Traditional Name

4-{[6-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl](4-hydroxyphenyl)methylidene}cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(C2=CC=C(O)C=C2O)C(C(C2=CC=C(O)C=C2)=C2C=CC(=O)C=C2)=C1C#CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H24O6/c35-20-24-8-17-31(30-18-15-28(39)19-32(30)40)34(29(24)16-3-21-1-9-25(36)10-2-21)33(22-4-11-26(37)12-5-22)23-6-13-27(38)14-7-23/h1-2,4-15,17-19,35-37,39-40H,20H2

InChI Key

MTFKAPLXLHFEPO-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
Selaginella tamariscina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Diphenylmethane
Biphenyl
Benzyl alcohol
Resorcinol
Quinomethane
P-quinomethane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic ketone
Ketone
Aromatic alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.22	ALOGPS
logP	6.25	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.79 m³·mol⁻¹	ChemAxon
Polarizability	55.6 Å³	ChemAxon
Number of Rings	5	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

123373962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Selaginellin F (NP0140138)

MOL for NP0140138 (Selaginellin F)

3D MOL for NP0140138 (Selaginellin F)

3D SDF for NP0140138 (Selaginellin F)

3D-SDF for NP0140138 (Selaginellin F)

PDB for NP0140138 (Selaginellin F)

3D PDB for NP0140138 (Selaginellin F)

SMILES for NP0140138 (Selaginellin F)

INCHI for NP0140138 (Selaginellin F)

Structure for NP0140138 (Selaginellin F)

3D Structure for NP0140138 (Selaginellin F)