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Showing NP-Card for 5'-Hydroxy-O-desmethylangolensin (NP0339411)

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Record Information
Version2.0
Created at2024-09-11 21:42:17 UTC
Updated at2024-09-11 21:42:18 UTC
NP-MRD IDNP0339411
Secondary Accession NumbersNone
Natural Product Identification
Common Name5'-Hydroxy-O-desmethylangolensin
Description Based on a literature review very few articles have been published on 5'-Hydroxy-O-desmethylangolensin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339411 (5'-Hydroxy-O-desmethylangolensin)


  Mrv2104 05272300142D          

 20 21  0  0  0  0            999 V2000
    1.5004   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.8098    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
  3  4  2  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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
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3D MOL for NP0339411 (5'-Hydroxy-O-desmethylangolensin)

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3D SDF for NP0339411 (5'-Hydroxy-O-desmethylangolensin)

  Mrv2104 05272300142D          

 20 21  0  0  0  0            999 V2000
    1.5004   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.8098    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
  3  4  2  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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)11-6-13(18)14(19)7-12(11)17/h2-8,16-19H,1H3

> <INCHI_KEY>
MPGFHNNVFUGPOX-UHFFFAOYNA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.272

> <EXACT_MASS>
274.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.050646735518313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one

> <JCHEM_LOGP>
3.3439581459999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.442765001879872

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.938505282030894

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837991387239192

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
73.68080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339411 (5'-Hydroxy-O-desmethylangolensin)
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PDB for NP0339411 (5'-Hydroxy-O-desmethylangolensin)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       2.801  -0.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.801  -2.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.134  -3.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.468  -2.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.802  -3.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.802  -4.648   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.135  -5.418   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.468  -5.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.134  -4.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.467  -3.108   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.467  -4.648   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.133  -2.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.200  -3.108   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.200  -4.648   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.534  -2.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.534  -0.798   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.868  -0.028   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.200  -0.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.133  -0.798   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.200   1.512   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   12                                                       
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0339411 (5'-Hydroxy-O-desmethylangolensin)
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SMILES for NP0339411 (5'-Hydroxy-O-desmethylangolensin)
CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1
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INCHI for NP0339411 (5'-Hydroxy-O-desmethylangolensin)
InChI=1/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)11-6-13(18)14(19)7-12(11)17/h2-8,16-19H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H14O5
Average Mass274.2720 Da
Monoisotopic Mass274.08412 Da
IUPAC Name2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one
Traditional Name2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one
CAS Registry NumberNot Available
SMILES
CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)11-6-13(18)14(19)7-12(11)17/h2-8,16-19H,1H3
InChI KeyMPGFHNNVFUGPOX-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
logP3.34ChemAxon
pKa (Strongest Acidic)7.94ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.68 m³·mol⁻¹ChemAxon
Polarizability27.05 ųChemAxon
Number of Rings2ChemAxon
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