NP-MRD: Showing NP-Card for Mangaphenone (NP0085922)

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Record Information

Version

2.0

Created at

2022-04-29 06:20:48 UTC

Updated at

2022-04-29 06:20:48 UTC

NP-MRD ID

NP0085922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mangaphenone

Description

Mangaphenone belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Mangaphenone is found in Garcinia mangostana . Mangaphenone was first documented in 2014 (PMID: 24901833). Based on a literature review very few articles have been published on Mangaphenone (PMID: 33094642).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.5583   -2.3068   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.1469   -0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    0.1320   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.1804   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    1.3781   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    1.4874   -1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.4884   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    2.4425    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    3.5994    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    1.2332    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.1790    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    2.1865    1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.1766    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.5607   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -1.5324   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -2.2898   -1.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -1.7948    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -1.0571    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2817    2.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -0.1072    1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -2.3845   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -3.1724   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -2.3635   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -0.7126   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    1.3970   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    3.4346   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    4.4966    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -0.3640   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -1.8989   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -2.5786    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -0.7331    3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.4732    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10  3  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 19 31  1  0
 20 32  1  0
M  END


  Mrv1652304292208202D          

 20 21  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(O)=C1C(=O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O6/c1-20-12-6-10(17)5-11(18)13(12)14(19)7-2-8(15)4-9(16)3-7/h2-6,15-18H,1H3

> <INCHI_KEY>
OZBFVIWHTTZQFK-UHFFFAOYSA-N

> <FORMULA>
C14H12O6

> <MOLECULAR_WEIGHT>
276.244

> <EXACT_MASS>
276.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.381089234940465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,5-dihydroxybenzoyl)-5-methoxybenzene-1,3-diol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.710666301

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.39024294328075

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.141212806231592

> <JCHEM_PKA_STRONGEST_BASIC>
-4.897150738638461

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
71.02029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,5-dihydroxybenzoyl)-5-methoxybenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    4                                                            
CONECT   14    3   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₂O₆

Average Mass

276.2440 Da

Monoisotopic Mass

276.06339 Da

IUPAC Name

4-(3,5-dihydroxybenzoyl)-5-methoxybenzene-1,3-diol

Traditional Name

4-(3,5-dihydroxybenzoyl)-5-methoxybenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(O)=C1C(=O)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C14H12O6/c1-20-12-6-10(17)5-11(18)13(12)14(19)7-2-8(15)4-9(16)3-7/h2-6,15-18H,1H3

InChI Key

OZBFVIWHTTZQFK-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
Garcinia mangostana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Ether
Organic oxide
Organic oxygen compound
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
logP	2.21	ALOGPS
logP	2.71	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.02 m³·mol⁻¹	ChemAxon
Polarizability	26.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00055980

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

57498439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

See I, Ee GCL, Jong VYM, Teh SS, Acuna CLC, Mah SH: Cytotoxic activity of phytochemicals from Garcinia mangostana L. and G. benthamiana (Planch. & Triana) Pipoly against breast cancer cells. Nat Prod Res. 2020 Oct 23:1-6. doi: 10.1080/14786419.2020.1836629. [PubMed:33094642 ]
See I, Ee GC, Teh SS, Kadir AA, Daud S: Two new chemical constituents from the stem bark of Garcinia mangostana. Molecules. 2014 Jun 4;19(6):7308-16. doi: 10.3390/molecules19067308. [PubMed:24901833 ]

Showing NP-Card for Mangaphenone (NP0085922)

MOL for NP0085922 (Mangaphenone)

3D MOL for NP0085922 (Mangaphenone)

3D SDF for NP0085922 (Mangaphenone)

3D-SDF for NP0085922 (Mangaphenone)

PDB for NP0085922 (Mangaphenone)

3D PDB for NP0085922 (Mangaphenone)

SMILES for NP0085922 (Mangaphenone)

INCHI for NP0085922 (Mangaphenone)

Structure for NP0085922 (Mangaphenone)

3D Structure for NP0085922 (Mangaphenone)