NP-MRD: Showing NP-Card for 2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone (NP0060790)

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Record Information

Version

2.0

Created at

2022-04-28 05:46:34 UTC

Updated at

2022-04-28 05:46:34 UTC

NP-MRD ID

NP0060790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone

Description

2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 2',4',6',3,4-pentahydroxy-3'-geranyl-5-prenyldihydrochalcone is considered to be a flavonoid. 2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone is found in Esenbeckia grandiflora subsp. grandiflora. Based on a literature review very few articles have been published on 2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207462D          

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  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  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
 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C(C(=O)CCC2=CC(CC=C(C)C)=C(O)C(O)=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O6/c1-18(2)7-6-8-20(5)10-13-23-25(32)17-26(33)28(30(23)36)24(31)14-11-21-15-22(12-9-19(3)4)29(35)27(34)16-21/h7,9-10,15-17,32-36H,6,8,11-14H2,1-5H3/b20-10+

> <INCHI_KEY>
ZCEVYOUGVBIIAG-KEBDBYFISA-N

> <FORMULA>
C30H38O6

> <MOLECULAR_WEIGHT>
494.628

> <EXACT_MASS>
494.266838944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.61954438096959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}propan-1-one

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
8.708823484666667

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.030464947369063

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.773865912968575

> <JCHEM_PKA_STRONGEST_BASIC>
-4.610192724902178

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
147.97640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5                                                            
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    3                                                            
CONECT   36    1                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₆

Average Mass

494.6280 Da

Monoisotopic Mass

494.26684 Da

IUPAC Name

3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}propan-1-one

Traditional Name

3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}propan-1-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C(C(=O)CCC2=CC(CC=C(C)C)=C(O)C(O)=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C30H38O6/c1-18(2)7-6-8-20(5)10-13-23-25(32)17-26(33)28(30(23)36)24(31)14-11-21-15-22(12-9-19(3)4)29(35)27(34)16-21/h7,9-10,15-17,32-36H,6,8,11-14H2,1-5H3/b20-10+

InChI Key

ZCEVYOUGVBIIAG-KEBDBYFISA-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
Esenbeckia grandiflora subsp. grandiflora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Acylphloroglucinol derivative
Monocyclic monoterpenoid
Aromatic monoterpenoid
Monoterpenoid
Phenylketone
Phloroglucinol derivative
Benzenetriol
Catechol
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120532 )

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	5.38	ALOGPS
logP	8.71	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.6	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	11	ChemAxon
Refractivity	147.98 m³·mol⁻¹	ChemAxon
Polarizability	55.62 Å³	ChemAxon
Number of Rings	2	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

C00014620

Chemspider ID

24846100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607703

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone (NP0060790)

MOL for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

3D MOL for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

3D SDF for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

3D-SDF for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

PDB for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

3D PDB for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

SMILES for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

INCHI for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

Structure for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)

3D Structure for NP0060790 (2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone)