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Showing NP-Card for 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one (NP0335906)

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Record Information
Version2.0
Created at2024-09-11 03:48:15 UTC
Updated at2024-09-11 03:48:16 UTC
NP-MRD IDNP0335906
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one
Description Based on a literature review very few articles have been published on 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335906 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)


  Mrv2104 05262306202D          

 24 27  0  0  0  0            999 V2000
    2.1434    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
    2.8579    0.8250    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
    0.7145   -2.8875    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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   -2.4750    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
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3D MOL for NP0335906 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

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3D SDF for NP0335906 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)

  Mrv2104 05262306202D          

 24 27  0  0  0  0            999 V2000
    2.1434    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
    2.8579    0.8250    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
    0.7145   -2.8875    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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   -2.4750    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H14O5/c20-13-7-5-10(8-14(13)21)11-6-4-9-2-1-3-12-15(9)16(11)18(23)19(24)17(12)22/h1-8,18-21,23-24H

> <INCHI_KEY>
KYFLPCGJIAGYKZ-UHFFFAOYNA-N

> <FORMULA>
C19H14O5

> <MOLECULAR_WEIGHT>
322.316

> <EXACT_MASS>
322.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.41202850944681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydro-1H-phenalen-1-one

> <JCHEM_LOGP>
2.0760654109999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.953239564761933

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.916105080145183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.483958586899361

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
87.97359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydrophenalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335906 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)
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PDB for NP0335906 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   12                                                       
CONECT    4    6    9                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   13                                                       
CONECT    8   10   14                                                       
CONECT    9    2    4   15                                                  
CONECT   10    5    8   11                                                  
CONECT   11    6   10   16                                                  
CONECT   12    3   15   17                                                  
CONECT   13    7   14   20                                                  
CONECT   14    8   13   21                                                  
CONECT   15    9   12   16                                                  
CONECT   16   11   15   18                                                  
CONECT   17   12   19   22                                                  
CONECT   18   16   19   23                                                  
CONECT   19   17   18   24                                                  
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0335906 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)
Download
SMILES for NP0335906 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)
OC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1
Download
INCHI for NP0335906 (4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one)
InChI=1/C19H14O5/c20-13-7-5-10(8-14(13)21)11-6-4-9-2-1-3-12-15(9)16(11)18(23)19(24)17(12)22/h1-8,18-21,23-24H
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H14O5
Average Mass322.3160 Da
Monoisotopic Mass322.08412 Da
IUPAC Name4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydro-1H-phenalen-1-one
Traditional Name4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydrophenalen-1-one
CAS Registry NumberNot Available
SMILES
OC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1/C19H14O5/c20-13-7-5-10(8-14(13)21)11-6-4-9-2-1-3-12-15(9)16(11)18(23)19(24)17(12)22/h1-8,18-21,23-24H
InChI KeyKYFLPCGJIAGYKZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.08ChemAxon
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.97 m³·mol⁻¹ChemAxon
Polarizability32.41 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available