NP-MRD: Showing NP-Card for 6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one (NP0292141)

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Record Information

Version

2.0

Created at

2022-09-09 23:32:25 UTC

Updated at

2022-09-09 23:32:25 UTC

NP-MRD ID

NP0292141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one

Description

6,11-Dihydroxy-3-methyl-3-(4-methyl-3-pentenyl)-3H,7H-pyrano[2,3-c]xanthen-7-one, also known as xanthone 4, belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. 6,11-Dihydroxy-3-methyl-3-(4-methyl-3-pentenyl)-3H,7H-pyrano[2,3-c]xanthen-7-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6,11-Dihydroxy-3-methyl-3-(4-methyl-3-pentenyl)-3H,7H-pyrano[2,3-c]xanthen-7-one has been detected, but not quantified in, fruits. 6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one is found in Garcinia livingstonei. This could make 6,11-dihydroxy-3-methyl-3-(4-methyl-3-pentenyl)-3H,7H-pyrano[2,3-c]xanthen-7-one a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241218372D          

 28 31  0  0  0  0            999 V2000
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   -2.1459   -0.6204    0.0000 O   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


  Mrv0541 02241218372D          

 28 31  0  0  0  0            999 V2000
   -4.2891    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7176   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7176   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7079   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    1.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0292141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C2=C(O1)C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O5/c1-13(2)6-5-10-23(3)11-9-14-18(28-23)12-17(25)19-20(26)15-7-4-8-16(24)21(15)27-22(14)19/h4,6-9,11-12,24-25H,5,10H2,1-3H3

> <INCHI_KEY>
LVANTWLBTIEHSX-UHFFFAOYSA-N

> <FORMULA>
C23H22O5

> <MOLECULAR_WEIGHT>
378.4178

> <EXACT_MASS>
378.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28301704815959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
5.640800984000001

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.775609732083703

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.871290266249287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197943939528803

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
108.8971

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM    2  C   UNK     0      -8.006  -0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.672  -1.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.340  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.340   1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.672   1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.006  -1.158   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.674  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.674   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.006   1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.340  -1.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.007  -0.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.007   1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.340   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.340  -2.698   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.007  -3.467   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.321  -2.698   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.321  -1.158   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.672  -2.698   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.006   3.467   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.340   3.467   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.658  -3.467   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.995  -2.698   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.658  -1.927   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.333  -3.467   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.669  -2.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.006  -3.467   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.669  -1.158   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    5    9   20                                                  
CONECT   11    8   12   15                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13   21                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   24                                             
CONECT   18   12   17                                                       
CONECT   19    3                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22   17   23                                                       
CONECT   23   22   25                                                       
CONECT   24   17                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
Xanthone 4	HMDB

Chemical Formula

C₂₃H₂₂O₅

Average Mass

378.4178 Da

Monoisotopic Mass

378.14672 Da

IUPAC Name

6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

Traditional Name

6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C2=C(O1)C(O)=CC=C2

InChI Identifier

InChI=1S/C23H22O5/c1-13(2)6-5-10-23(3)11-9-14-18(28-23)12-17(25)19-20(26)15-7-4-8-16(24)21(15)27-22(14)19/h4,6-9,11-12,24-25H,5,10H2,1-3H3

InChI Key

LVANTWLBTIEHSX-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
Garcinia livingstonei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.07	ALOGPS
logP	5.64	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.9 m³·mol⁻¹	ChemAxon
Polarizability	41.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040350

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020076

KNApSAcK ID

Not Available

Chemspider ID

4577158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5465516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one (NP0292141)

MOL for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

3D MOL for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

3D SDF for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

3D-SDF for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

PDB for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

3D PDB for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

SMILES for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

INCHI for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

Structure for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)

3D Structure for NP0292141 (6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one)