NP-MRD: Showing NP-Card for Galanganone C (NP0138949)

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Record Information

Version

1.0

Created at

2022-06-29 19:32:59 UTC

Updated at

2022-06-29 19:32:59 UTC

NP-MRD ID

NP0138949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Galanganone C

Description

Galanganone C 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. It was first documented in 2015 (PMID: 25708824). Based on a literature review very few articles have been published on Galanganone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221332D          

 37 39  0  0  1  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306292221332D          

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 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  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
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C\[C@@H](C1=CC=C(O)C=C1)C1=C(O)C(C(=O)\C=C\C2=CC=CC=C2)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O5/c1-3-4-5-6-7-8-12-15-26(24-17-19-25(33)20-18-24)30-28(35)22-29(37-2)31(32(30)36)27(34)21-16-23-13-10-9-11-14-23/h9-22,26,33,35-36H,3-8H2,1-2H3/b15-12+,21-16+/t26-/m0/s1

> <INCHI_KEY>
HVSDKHNCKUMQKI-WQMXANTKSA-N

> <FORMULA>
C32H36O5

> <MOLECULAR_WEIGHT>
500.635

> <EXACT_MASS>
500.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.38285657333745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(1S,2E)-1-(4-hydroxyphenyl)dec-2-en-1-yl]-6-methoxyphenyl}-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
9.045398865

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.508172424795626

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.946124385929443

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896256999773731

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
151.49329999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(1S,2E)-1-(4-hydroxyphenyl)dec-2-en-1-yl]-6-methoxyphenyl}-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   10   19   23                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₅

Average Mass

500.6350 Da

Monoisotopic Mass

500.25627 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\[C@@H](C1=CC=C(O)C=C1)C1=C(O)C(C(=O)\C=C\C2=CC=CC=C2)=C(OC)C=C1O

InChI Identifier

InChI=1S/C32H36O5/c1-3-4-5-6-7-8-12-15-26(24-17-19-25(33)20-18-24)30-28(35)22-29(37-2)31(32(30)36)27(34)21-16-23-13-10-9-11-14-23/h9-22,26,33,35-36H,3-8H2,1-2H3/b15-12+,21-16+/t26-/m0/s1

InChI Key

HVSDKHNCKUMQKI-WQMXANTKSA-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

Not Available

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
2'-hydroxychalcone
Cinnamylphenol
Linear 1,3-diarylpropanoid
Diphenylmethane
Methoxyphenol
Phenoxy compound
Methoxybenzene
Aryl ketone
Styrene
Resorcinol
Phenol ether
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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

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

107562008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134714944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang WQ, Gao Y, Li M, Miao DR, Wang F: New chalcones bearing a long-chain alkylphenol from the rhizomes of Alpinia galanga. J Asian Nat Prod Res. 2015;17(8):783-7. doi: 10.1080/10286020.2015.1008462. Epub 2015 Feb 24. [PubMed:25708824 ]

Showing NP-Card for Galanganone C (NP0138949)

MOL for NP0138949 (Galanganone C)

3D MOL for NP0138949 (Galanganone C)

3D SDF for NP0138949 (Galanganone C)

3D-SDF for NP0138949 (Galanganone C)

PDB for NP0138949 (Galanganone C)

3D PDB for NP0138949 (Galanganone C)

SMILES for NP0138949 (Galanganone C)

INCHI for NP0138949 (Galanganone C)

Structure for NP0138949 (Galanganone C)

3D Structure for NP0138949 (Galanganone C)