NP-MRD: Showing NP-Card for 3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one (NP0207361)

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Record Information

Version

2.0

Created at

2022-09-05 03:56:33 UTC

Updated at

2022-09-05 03:56:33 UTC

NP-MRD ID

NP0207361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one

Description

CHEMBL2334818 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one is found in Helichrysum italicum. Based on a literature review very few articles have been published on CHEMBL2334818.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205562D          

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  2  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  4 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=C(C(C)C)C(O)=C(C(C2=CC=CC=C2)C2=C(O)C(CC=C(C)C)=C(O)C(C(C)=O)=C2O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O7/c1-7-11-21-22(17(4)5)29(35)26(31(37)38-21)24(19-12-9-8-10-13-19)25-28(34)20(15-14-16(2)3)27(33)23(18(6)32)30(25)36/h8-10,12-14,17,24,33-36H,7,11,15H2,1-6H3

> <INCHI_KEY>
OIBBWFLGWHQBFZ-UHFFFAOYSA-N

> <FORMULA>
C31H36O7

> <MOLECULAR_WEIGHT>
520.622

> <EXACT_MASS>
520.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.757716024344035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-(propan-2-yl)-6-propyl-2H-pyran-2-one

> <JCHEM_LOGP>
7.561386491666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.673988696111541

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.827869546570404

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661099847145656

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
150.64850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.239  -5.684   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   33                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    9   17   31                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   16   32                                                  
CONECT   32   31                                                            
CONECT   33    8   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    4   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₇

Average Mass

520.6220 Da

Monoisotopic Mass

520.24610 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC1=C(C(C)C)C(O)=C(C(C2=CC=CC=C2)C2=C(O)C(CC=C(C)C)=C(O)C(C(C)=O)=C2O)C(=O)O1

InChI Identifier

InChI=1S/C31H36O7/c1-7-11-21-22(17(4)5)29(35)26(31(37)38-21)24(19-12-9-8-10-13-19)25-28(34)20(15-14-16(2)3)27(33)23(18(6)32)30(25)36/h8-10,12-14,17,24,33-36H,7,11,15H2,1-6H3

InChI Key

OIBBWFLGWHQBFZ-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
Helichrysum italicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Alkyl-phenylketone
Diphenylmethane
Acylphloroglucinol derivative
Acetophenone
Phenylketone
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Aryl ketone
Pyranone
Phenol
Pyran
Heteroaromatic compound
Vinylogous acid
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

29416743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71716407

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one (NP0207361)

MOL for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

3D MOL for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

3D SDF for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

3D-SDF for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

PDB for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

3D PDB for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

SMILES for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

INCHI for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

Structure for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)

3D Structure for NP0207361 (3-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl](phenyl)methyl}-4-hydroxy-5-isopropyl-6-propylpyran-2-one)