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Showing NP-Card for 6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one (NP0284960)

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Record Information
Version2.0
Created at2022-09-09 12:54:31 UTC
Updated at2022-09-09 12:54:31 UTC
NP-MRD IDNP0284960
Secondary Accession NumbersNone
Natural Product Identification
Common Name6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one
DescriptionElliptoxanthone B 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. 6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one is found in Hypericum ellipticum. 6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one was first documented in 2011 (PMID: 21338993). Based on a literature review very few articles have been published on Elliptoxanthone B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0284960 (6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one)


  Mrv1652309092214542D          

 24 27  0  0  0  0            999 V2000
    2.2418   -2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 23  2  0  0  0  0
 11 23  1  0  0  0  0
  7 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
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3D MOL for NP0284960 (6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one)

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3D SDF for NP0284960 (6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one)

  Mrv1652309092214542D          

 24 27  0  0  0  0            999 V2000
    2.2418   -2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 23  2  0  0  0  0
 11 23  1  0  0  0  0
  7 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(O)C=C3OC4=C(O)C=CC(O)=C4C(=O)C3=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O6/c1-18(2)6-5-8-13-12(7-11(21)16(8)24-18)23-17-10(20)4-3-9(19)14(17)15(13)22/h3-7,19-21H,1-2H3

> <INCHI_KEY>
HNUOWXYVZLURFB-UHFFFAOYSA-N

> <FORMULA>
C18H14O6

> <MOLECULAR_WEIGHT>
326.304

> <EXACT_MASS>
326.079038171

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.77081989942357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9,12-trihydroxy-2,2-dimethyl-2,5-dihydro-1,10-dioxatetraphen-5-one

> <JCHEM_LOGP>
3.599567657333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.441508156112244

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.709906825528134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7726907733179105

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
87.15239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0284960 (6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one)
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PDB for NP0284960 (6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.185  -5.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.811  -3.392   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   0.224   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.709  -1.522   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.734  -0.940   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.717  -6.760   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.197  -5.887   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.660  -2.686   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   24                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    6   11                                                  
CONECT   24    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0284960 (6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one)
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SMILES for NP0284960 (6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one)
CC1(C)OC2=C(O)C=C3OC4=C(O)C=CC(O)=C4C(=O)C3=C2C=C1
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INCHI for NP0284960 (6,9,12-trihydroxy-2,2-dimethyl-1,10-dioxatetraphen-5-one)
InChI=1S/C18H14O6/c1-18(2)6-5-8-13-12(7-11(21)16(8)24-18)23-17-10(20)4-3-9(19)14(17)15(13)22/h3-7,19-21H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H14O6
Average Mass326.3040 Da
Monoisotopic Mass326.07904 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1(C)OC2=C(O)C=C3OC4=C(O)C=CC(O)=C4C(=O)C3=C2C=C1
InChI Identifier
InChI=1S/C18H14O6/c1-18(2)6-5-8-13-12(7-11(21)16(8)24-18)23-17-10(20)4-3-9(19)14(17)15(13)22/h3-7,19-21H,1-2H3
InChI KeyHNUOWXYVZLURFB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hypericum ellipticumLOTUS Database
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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class1-benzopyrans  
Direct ParentPyranoxanthones  
Alternative Parents
Substituents
  • Pyranoxanthone
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • Chromone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Ether
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101794293  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Manning K, Petrunak E, Lebo M, Gonzalez-Sarrias A, Seeram NP, Henry GE: Acylphloroglucinol and xanthones from Hypericum ellipticum. Phytochemistry. 2011 May;72(7):662-7. doi: 10.1016/j.phytochem.2011.01.032. Epub  2011 Feb 19. [PubMed:21338993  ] 
  2. LOTUS database [Link]