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Showing NP-Card for Vitisidin A (NP0341773)

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Record Information
Version1.0
Created at2024-09-12 10:47:53 UTC
Updated at2024-09-12 10:47:53 UTC
NP-MRD IDNP0341773
Secondary Accession NumbersNone
Natural Product Identification
Common NameVitisidin A
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0341773 (Vitisidin A)


  Mrv1652307301920062D          

 29 32  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724   -1.2375    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 15  7  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21  9  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  2  0  0  0  0
 26  1  1  0  0  0  0
 26 13  1  0  0  0  0
 27  2  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  CHG  1  21   1
M  END
Download

3D MOL for NP0341773 (Vitisidin A)

Download
3D SDF for NP0341773 (Vitisidin A)

  Mrv1652307301920062D          

 29 32  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724   -1.2375    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 15  7  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21  9  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  2  0  0  0  0
 26  1  1  0  0  0  0
 26 13  1  0  0  0  0
 27  2  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
NP0341773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(OC(=C2)C(O)=O)=CC(=[OH+])C=C3O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7,22-23H,1-2H3,(H,24,25)/p+1

> <INCHI_KEY>
ITDCODPXVTURIF-UHFFFAOYSA-O

> <FORMULA>
C20H15O9

> <MOLECULAR_WEIGHT>
399.33

> <EXACT_MASS>
399.071058483

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.9362314013259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium

> <JCHEM_LOGP>
0.5173737199999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.156439898864338

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8012276926903024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4942693709727255

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
116.98559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0341773 (Vitisidin A)
Download
PDB for NP0341773 (Vitisidin A)
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3    8   13                                                       
CONECT    4    8   14                                                       
CONECT    5    9   11                                                       
CONECT    6    9   12                                                       
CONECT    7   10   15                                                       
CONECT    8    3    4   19                                                  
CONECT    9    5    6   21                                                  
CONECT   10    7   16   17                                                  
CONECT   11    5   16   28                                                  
CONECT   12    6   16   29                                                  
CONECT   13    3   18   26                                                  
CONECT   14    4   18   27                                                  
CONECT   15    7   20   28                                                  
CONECT   16   10   11   12                                                  
CONECT   17   10   19   22                                                  
CONECT   18   13   14   23                                                  
CONECT   19    8   17   29                                                  
CONECT   20   15   24   25                                                  
CONECT   21    9                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   20                                                            
CONECT   25   20                                                            
CONECT   26    1   13                                                       
CONECT   27    2   14                                                       
CONECT   28   11   15                                                       
CONECT   29   12   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

Download
3D PDB for NP0341773 (Vitisidin A)
Download
SMILES for NP0341773 (Vitisidin A)
COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(OC(=C2)C(O)=O)=CC(=[OH+])C=C3O1
Download
INCHI for NP0341773 (Vitisidin A)
InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7,22-23H,1-2H3,(H,24,25)/p+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H15O9
Average Mass399.3300 Da
Monoisotopic Mass399.07106 Da
IUPAC Name[7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
Traditional Name[7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(OC(=C2)C(O)=O)=CC(=[OH+])C=C3O1
InChI Identifier
InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7,22-23H,1-2H3,(H,24,25)/p+1
InChI KeyITDCODPXVTURIF-UHFFFAOYSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent3'-O-methylated flavonoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
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
logP0.52ChemAxon
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.99 m³·mol⁻¹ChemAxon
Polarizability38.94 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021738  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753170  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available