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Showing NP-Card for 5'-Methoxy-O-desmethylangolensin (NP0339412)

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Record Information
Version2.0
Created at2024-09-11 21:42:35 UTC
Updated at2024-09-11 21:42:35 UTC
NP-MRD IDNP0339412
Secondary Accession NumbersNone
Natural Product Identification
Common Name5'-Methoxy-O-desmethylangolensin
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339412 (5'-Methoxy-O-desmethylangolensin)


  Mrv2104 05272300142D          

 21 22  0  0  0  0            999 V2000
    1.5990   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -3.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.0514    0.0000 C   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
 20 21  1  0  0  0  0
M  END
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3D MOL for NP0339412 (5'-Methoxy-O-desmethylangolensin)

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3D SDF for NP0339412 (5'-Methoxy-O-desmethylangolensin)

  Mrv2104 05272300142D          

 21 22  0  0  0  0            999 V2000
    1.5990   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -3.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.0514    0.0000 C   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
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C(=O)C(C)C2=CC=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C16H16O5/c1-9(10-3-5-11(17)6-4-10)16(20)12-7-15(21-2)14(19)8-13(12)18/h3-9,17-19H,1-2H3

> <INCHI_KEY>
NAIOQCWMMFVXSV-UHFFFAOYNA-N

> <FORMULA>
C16H16O5

> <MOLECULAR_WEIGHT>
288.299

> <EXACT_MASS>
288.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.75274000646303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.4898522019999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.45301865759112

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.260030287821408

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841032501420875

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
78.1631

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339412 (5'-Methoxy-O-desmethylangolensin)
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PDB for NP0339412 (5'-Methoxy-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       2.985  -1.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.985  -2.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.319  -3.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.652  -2.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.986  -3.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.986  -4.967   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.320  -5.737   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.652  -5.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.319  -4.967   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.651  -3.427   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.651  -4.967   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.318  -2.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.016  -3.427   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.016  -4.967   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.350  -2.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.350  -1.117   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.683  -0.347   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.016  -0.347   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.318  -1.117   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.016   1.193   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.317   1.963   0.000  0.00  0.00           C+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   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

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3D PDB for NP0339412 (5'-Methoxy-O-desmethylangolensin)
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SMILES for NP0339412 (5'-Methoxy-O-desmethylangolensin)
COC1=CC(C(=O)C(C)C2=CC=C(O)C=C2)=C(O)C=C1O
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INCHI for NP0339412 (5'-Methoxy-O-desmethylangolensin)
InChI=1/C16H16O5/c1-9(10-3-5-11(17)6-4-10)16(20)12-7-15(21-2)14(19)8-13(12)18/h3-9,17-19H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H16O5
Average Mass288.2990 Da
Monoisotopic Mass288.09977 Da
IUPAC Name1-(2,4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
Traditional Name1-(2,4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
CAS Registry NumberNot Available
SMILES
COC1=CC(C(=O)C(C)C2=CC=C(O)C=C2)=C(O)C=C1O
InChI Identifier
InChI=1/C16H16O5/c1-9(10-3-5-11(17)6-4-10)16(20)12-7-15(21-2)14(19)8-13(12)18/h3-9,17-19H,1-2H3
InChI KeyNAIOQCWMMFVXSV-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
logP3.49ChemAxon
pKa (Strongest Acidic)8.26ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity78.16 m³·mol⁻¹ChemAxon
Polarizability29.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available