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Showing NP-Card for Epitheaflavic acid (NP0335175)

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Record Information
Version2.0
Created at2024-09-11 00:19:37 UTC
Updated at2024-09-11 00:19:37 UTC
NP-MRD IDNP0335175
Secondary Accession NumbersNone
Natural Product Identification
Common NameEpitheaflavic acid
DescriptionEpitheaflavic acid is also known as epitheaflavate. Epitheaflavic acid was first documented in 2023 (PMID: 36981225). Based on a literature review very few articles have been published on Epitheaflavic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335175 (Epitheaflavic acid)


  Mrv2104 05262302512D          

 31 34  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  4  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
Download

3D MOL for NP0335175 (Epitheaflavic acid)

Download
3D SDF for NP0335175 (Epitheaflavic acid)

  Mrv2104 05262302512D          

 31 34  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  4  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)

> <INCHI_KEY>
SDSXQESYQIRNNR-UHFFFAOYNA-N

> <FORMULA>
C21H16O10

> <MOLECULAR_WEIGHT>
428.349

> <EXACT_MASS>
428.074346715

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90001947310313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid

> <JCHEM_LOGP>
2.1043858883333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.749735003406494

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.779113652477725

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3620200894986725

> <JCHEM_POLAR_SURFACE_AREA>
184.97999999999996

> <JCHEM_REFRACTIVITY>
107.04589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335175 (Epitheaflavic acid)
Download
PDB for NP0335175 (Epitheaflavic acid)
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       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.563  -2.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.809   1.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.230  -3.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.230  -4.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.809   4.450   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.230  -0.017   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.770   5.654   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.207  -0.962   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
CONECT    1    7    9                                                       
CONECT    2    7   13                                                       
CONECT    3    8   12                                                       
CONECT    4    8   16                                                       
CONECT    5   10   14                                                       
CONECT    6   11   15                                                       
CONECT    7    1    2   21                                                  
CONECT    8    3    4   22                                                  
CONECT    9    1   10   17                                                  
CONECT   10    5    9   20                                                  
CONECT   11    6   12   16                                                  
CONECT   12    3   11   23                                                  
CONECT   13    2   18   24                                                  
CONECT   14    5   19   25                                                  
CONECT   15    6   20   26                                                  
CONECT   16    4   11   31                                                  
CONECT   17    9   18   19                                                  
CONECT   18   13   17   27                                                  
CONECT   19   14   17   28                                                  
CONECT   20   10   15   31                                                  
CONECT   21    7   29   30                                                  
CONECT   22    8                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Download
3D PDB for NP0335175 (Epitheaflavic acid)
Download
SMILES for NP0335175 (Epitheaflavic acid)
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O
Download
INCHI for NP0335175 (Epitheaflavic acid)
InChI=1/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)
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View in JSmol
Synonyms
ValueSource
EpitheaflavateGenerator
Chemical FormulaC21H16O10
Average Mass428.3490 Da
Monoisotopic Mass428.07435 Da
IUPAC Name3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid
Traditional Name1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O
InChI Identifier
InChI=1/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)
InChI KeySDSXQESYQIRNNR-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 catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct ParentCatechins  
Alternative Parents
Substituents
  • Catechin
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 3-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • 1-benzopyran
    • 

  • Tropolone
    • 

  • Tropone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.1ChemAxon
pKa (Strongest Acidic)2.78ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area184.98 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity107.05 m³·mol⁻¹ChemAxon
Polarizability40.9 ųChemAxon
Number of Rings4ChemAxon
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 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 References
  1. Shen J, Wang H, Sun L, Fan K, Zhang X, Huang Q, Ding S, Wang Y, Ding Z: Metabolic Variations among Three New Tea Varieties Cultivated in Shandong, China. Foods. 2023 Mar 18;12(6):1299. doi: 10.3390/foods12061299. [PubMed:36981225  ]