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Showing NP-Card for (±)-Dihydromyricetin (NP0335361)

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Record Information
Version2.0
Created at2024-09-11 01:15:13 UTC
Updated at2024-09-11 01:15:13 UTC
NP-MRD IDNP0335361
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-Dihydromyricetin
Description(±)-Dihydromyricetin is also known as ampelopsin. Based on a literature review very few articles have been published on (±)-Dihydromyricetin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335361 ((±)-Dihydromyricetin)


  Mrv2104 05262303472D          

 23 25  0  0  0  0            999 V2000
   -0.4005   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
Download

3D MOL for NP0335361 ((±)-Dihydromyricetin)

Download
3D SDF for NP0335361 ((±)-Dihydromyricetin)

  Mrv2104 05262303472D          

 23 25  0  0  0  0            999 V2000
   -0.4005   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H

> <INCHI_KEY>
KJXSIXMJHKAJOD-UHFFFAOYNA-N

> <FORMULA>
C15H12O8

> <MOLECULAR_WEIGHT>
320.253

> <EXACT_MASS>
320.053217346

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.899207766133504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
1.5128189463333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.754019914552858

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.722177153018091

> <JCHEM_PKA_STRONGEST_BASIC>
-4.045614034631817

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
76.58980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dihydromyricetin

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335361 ((±)-Dihydromyricetin)
Download
PDB for NP0335361 ((±)-Dihydromyricetin)
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      -0.748  -5.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.946  -4.944   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.295  -5.693   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.946  -3.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.748  -2.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.598  -3.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.598  -4.944   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.946  -5.693   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.748  -1.198   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.598  -0.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.946  -1.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.946  -2.696   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.295  -3.296   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.295   4.195   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.295  -0.450   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.946   4.195   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.748   3.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.748   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.598   1.198   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.946   1.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.946   3.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.598   4.195   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.598   5.693   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   12                                                  
CONECT    7    1    6    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   15                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14   21                                                            
CONECT   15   11                                                            
CONECT   16   17                                                            
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   10   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   14   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

Download
3D PDB for NP0335361 ((±)-Dihydromyricetin)
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SMILES for NP0335361 ((±)-Dihydromyricetin)
OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1
Download
INCHI for NP0335361 ((±)-Dihydromyricetin)
InChI=1/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H
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View in JSmol
Synonyms
ValueSource
AmpelopsinChEBI
Rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanoneChEBI
Chemical FormulaC15H12O8
Average Mass320.2530 Da
Monoisotopic Mass320.05322 Da
IUPAC Name3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Namedihydromyricetin
CAS Registry NumberNot Available
SMILES
OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H
InChI KeyKJXSIXMJHKAJOD-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
logP1.51ChemAxon
pKa (Strongest Acidic)7.72ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area147.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity76.59 m³·mol⁻¹ChemAxon
Polarizability29.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00000938  
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 ID28917  
Good Scents IDNot Available
References
General References