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Showing NP-Card for 4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (NP0286765)

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Record Information
Version2.0
Created at2022-09-09 15:29:51 UTC
Updated at2022-09-09 15:29:52 UTC
NP-MRD IDNP0286765
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
DescriptionCHEMBL225260 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one is found in Peperomia heyneana and Peperomia leptostachya. CHEMBL225260 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0286765 (4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)


  Mrv1533004171508062D          

 31 33  0  0  0  0            999 V2000
    2.9646   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
Download

3D MOL for NP0286765 (4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

Download
3D SDF for NP0286765 (4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

  Mrv1533004171508062D          

 31 33  0  0  0  0            999 V2000
    2.9646   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1OC)C(C1COC(=O)C1C)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3

> <INCHI_KEY>
AEHBVQHJSNELOD-UHFFFAOYSA-N

> <FORMULA>
C23H28O8

> <MOLECULAR_WEIGHT>
432.469

> <EXACT_MASS>
432.178417862

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.94933007236842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.9647844669999985

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.90633506848211

> <JCHEM_PKA_STRONGEST_BASIC>
-4.226805871388393

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
112.99069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0286765 (4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)
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PDB for NP0286765 (4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.534  -0.115   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.200  -0.885   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.867  -0.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.533  -0.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.199  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.199   1.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.533   2.195   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.533   3.735   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.867   1.425   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.200   2.195   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.200   3.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.134  -0.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.111  -3.330   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.364  -4.795   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.904  -4.795   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.810  -6.041   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.380  -3.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.845  -2.854   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.469  -0.885   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.469   2.195   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.803   1.425   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.802   3.735   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.468   4.505   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.468   1.425   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13   19                                                  
CONECT   19   18                                                            
CONECT   20   12   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

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3D PDB for NP0286765 (4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)
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SMILES for NP0286765 (4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)
COC1=CC(=CC(O)=C1OC)C(C1COC(=O)C1C)C1=CC(OC)=C(OC)C(OC)=C1
Download
INCHI for NP0286765 (4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)
InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H28O8
Average Mass432.4690 Da
Monoisotopic Mass432.17842 Da
IUPAC Name4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
Traditional Name4-[(3-hydroxy-4,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(O)=C1OC)C(C1COC(=O)C1C)C1=CC(OC)=C(OC)C(OC)=C1
InChI Identifier
InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3
InChI KeyAEHBVQHJSNELOD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Peperomia heyneanaLOTUS Database
Peperomia leptostachyaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassDiphenylmethanes  
Direct ParentDiphenylmethanes  
Alternative Parents
Substituents
  • Diphenylmethane
    • 

  • Methoxyphenol
    • 

  • Dimethoxybenzene
    • 

  • O-dimethoxybenzene
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Gamma butyrolactone
    • 

  • Oxolane
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP3.25ALOGPS
logP2.96ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.91ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.68 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity112.99 m³·mol⁻¹ChemAxon
Polarizability44.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound44421674  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]