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Showing NP-Card for 5',8-Dihydroxy-3',4',7-trimethoxyflavan (NP0335013)

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Record Information
Version2.0
Created at2024-09-10 23:30:18 UTC
Updated at2024-09-10 23:30:18 UTC
NP-MRD IDNP0335013
Secondary Accession NumbersNone
Natural Product Identification
Common Name5',8-Dihydroxy-3',4',7-trimethoxyflavan
Description Based on a literature review very few articles have been published on 5',8-Dihydroxy-3',4',7-trimethoxyflavan.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335013 (5',8-Dihydroxy-3',4',7-trimethoxyflavan)


  Mrv2104 05262302022D          

 24 26  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
   -2.8579    4.9500    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
    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
   -1.4289    3.3000    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
   -2.8579    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
   -2.1434    3.7125    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
   -2.8579    3.3000    0.0000 C   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
    2.8579    2.4750    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
   -3.5724    3.7125    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16 14  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
Download

3D MOL for NP0335013 (5',8-Dihydroxy-3',4',7-trimethoxyflavan)

Download
3D SDF for NP0335013 (5',8-Dihydroxy-3',4',7-trimethoxyflavan)

  Mrv2104 05262302022D          

 24 26  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
   -2.8579    4.9500    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
    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
   -1.4289    3.3000    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
   -2.8579    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
   -2.1434    3.7125    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
   -2.8579    3.3000    0.0000 C   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
    2.8579    2.4750    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
   -3.5724    3.7125    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16 14  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3

> <INCHI_KEY>
GOKBMBGIUIOXRB-UHFFFAOYNA-N

> <FORMULA>
C18H20O6

> <MOLECULAR_WEIGHT>
332.352

> <EXACT_MASS>
332.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10193215975113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

> <JCHEM_LOGP>
3.004127468666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.970638824188034

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.277835807187437

> <JCHEM_PKA_STRONGEST_BASIC>
-4.32558315832988

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
88.066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335013 (5',8-Dihydroxy-3',4',7-trimethoxyflavan)
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PDB for NP0335013 (5',8-Dihydroxy-3',4',7-trimethoxyflavan)
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      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   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      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   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      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   13                                                       
CONECT    7    5   14                                                       
CONECT    8   11   12                                                       
CONECT    9   11   15                                                       
CONECT   10    4    5   17                                                  
CONECT   11    8    9   13                                                  
CONECT   12    8   18   19                                                  
CONECT   13    6   11   24                                                  
CONECT   14    7   16   21                                                  
CONECT   15    9   18   22                                                  
CONECT   16   14   17   20                                                  
CONECT   17   10   16   24                                                  
CONECT   18   12   15   23                                                  
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21    1   14                                                       
CONECT   22    2   15                                                       
CONECT   23    3   18                                                       
CONECT   24   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

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3D PDB for NP0335013 (5',8-Dihydroxy-3',4',7-trimethoxyflavan)
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SMILES for NP0335013 (5',8-Dihydroxy-3',4',7-trimethoxyflavan)
COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2
Download
INCHI for NP0335013 (5',8-Dihydroxy-3',4',7-trimethoxyflavan)
InChI=1/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H20O6
Average Mass332.3520 Da
Monoisotopic Mass332.12599 Da
IUPAC Name2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol
Traditional Name2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2
InChI Identifier
InChI=1/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3
InChI KeyGOKBMBGIUIOXRB-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
logP3ChemAxon
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.38 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.07 m³·mol⁻¹ChemAxon
Polarizability35.1 ųChemAxon
Number of Rings3ChemAxon
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