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

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Record Information

Version

2.0

Created at

2024-09-11 21:42:35 UTC

Updated at

2024-09-11 21:42:35 UTC

NP-MRD ID

NP0339412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5'-Methoxy-O-desmethylangolensin

Description

5'-Methoxy-O-desmethylangolensin belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one. Based on a literature review very few articles have been published on 5'-Methoxy-O-desmethylangolensin.

Structure

MOL SDF PDB SMILES InChI


  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₅

Average Mass

288.2990 Da

Monoisotopic Mass

288.09977 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

NAIOQCWMMFVXSV-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Alpha-methyldeoxybenzoin flavonoids

Sub Class

Not Available

Direct Parent

Alpha-methyldeoxybenzoin flavonoids

Alternative Parents

Substituents

Alpha-methyldeoxybenzoin flavonoid
Stilbene
Alkyl-phenylketone
Methoxyphenol
Phenylpropane
4-alkoxyphenol
Phenylketone
Anisole
Benzoyl
Phenol ether
Resorcinol
Phenoxy compound
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.49	ChemAxon
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.16 m³·mol⁻¹	ChemAxon
Polarizability	29.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

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

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

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

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

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

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

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

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

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

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

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