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Showing NP-Card for 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan (NP0335465)

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Record Information
Version2.0
Created at2024-09-11 01:44:01 UTC
Updated at2024-09-11 01:44:01 UTC
NP-MRD IDNP0335465
Secondary Accession NumbersNone
Natural Product Identification
Common Name2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan
Description2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Based on a literature review very few articles have been published on 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335465 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)


  Mrv2104 05262304162D          

 27 29  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    1.2375    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
   -2.1434    2.0625    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -2.8579    3.3000    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
   -0.7145    3.7125    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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
Download

3D MOL for NP0335465 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

Download
3D SDF for NP0335465 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)

  Mrv2104 05262304162D          

 27 29  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    1.2375    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
   -2.1434    2.0625    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -2.8579    3.3000    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
   -0.7145    3.7125    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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3

> <INCHI_KEY>
WULREJCBPYVGCY-UHFFFAOYNA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.405

> <EXACT_MASS>
376.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84864030013634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol

> <JCHEM_LOGP>
2.992350259000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.037934340674258

> <JCHEM_PKA_STRONGEST_BASIC>
-4.162608104790747

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
99.01149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335465 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)
Download
PDB for NP0335465 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)
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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    8   11                                                       
CONECT    7    9   11                                                       
CONECT    8    6   13                                                       
CONECT    9    7   14                                                       
CONECT   10   12   15                                                       
CONECT   11    6    7   17                                                  
CONECT   12   10   13   16                                                  
CONECT   13    8   12   27                                                  
CONECT   14    9   18   22                                                  
CONECT   15   10   19   23                                                  
CONECT   16   12   20   21                                                  
CONECT   17   11   18   27                                                  
CONECT   18   14   17   24                                                  
CONECT   19   15   20   25                                                  
CONECT   20   16   19   26                                                  
CONECT   21   16                                                            
CONECT   22    1   14                                                       
CONECT   23    2   15                                                       
CONECT   24    3   18                                                       
CONECT   25    4   19                                                       
CONECT   26    5   20                                                       
CONECT   27   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

Download
3D PDB for NP0335465 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)
Download
SMILES for NP0335465 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)
COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1
Download
INCHI for NP0335465 (2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan)
InChI=1/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3
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SynonymsNot Available
Chemical FormulaC20H24O7
Average Mass376.4050 Da
Monoisotopic Mass376.15220 Da
IUPAC Name6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol
Traditional Name6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1
InChI Identifier
InChI=1/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3
InChI KeyWULREJCBPYVGCY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassO-methylated flavonoids  
Direct Parent8-O-methylated flavonoids  
Alternative Parents
Substituents
  • 8-methoxyflavonoid-skeleton
    • 

  • 7-methoxyflavonoid-skeleton
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • 4p-methoxyflavonoid-skeleton
    • 

  • Flavan
    • 

  • 1-benzopyran
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • 4-alkoxyphenol
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.99ChemAxon
pKa (Strongest Acidic)10.04ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area75.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.01 m³·mol⁻¹ChemAxon
Polarizability39.85 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available