Np mrd loader

Showing NP-Card for Edulone A (NP0336771)

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Record Information
Version2.0
Created at2024-09-11 07:45:35 UTC
Updated at2024-09-11 07:45:35 UTC
NP-MRD IDNP0336771
Secondary Accession NumbersNone
Natural Product Identification
Common NameEdulone A
Description Based on a literature review very few articles have been published on Edulone A.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336771 (Edulone A)


  Mrv2104 05262310172D          

 30 33  0  0  0  0            999 V2000
    4.8722   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -2.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -3.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    1.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -2.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22  4  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 10  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 21  2  0  0  0  0
 29  7  1  0  0  0  0
 29 10  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
Download

3D MOL for NP0336771 (Edulone A)

Download
3D SDF for NP0336771 (Edulone A)

  Mrv2104 05262310172D          

 30 33  0  0  0  0            999 V2000
    4.8722   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -2.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -3.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    1.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -2.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22  4  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 10  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 21  2  0  0  0  0
 29  7  1  0  0  0  0
 29 10  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(COC(C)=O)C1=C(O)C2=C(C(O)=C1O)C1(C)CCC3=C(C)C(=O)OC(=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3

> <INCHI_KEY>
MLTCCXPBXYMUMQ-UHFFFAOYNA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.41

> <EXACT_MASS>
414.131467668

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95572111747063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate

> <JCHEM_LOGP>
2.8053419306666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52232347449928

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.596767943890926

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3271171245470095

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
107.13519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336771 (Edulone A)
Download
PDB for NP0336771 (Edulone A)
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       9.095  -1.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.904   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.428  -7.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.614   1.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.860   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.761  -4.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.761  -2.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.095  -6.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.427  -1.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.094  -2.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.427  -0.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.094   0.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.761  -7.220   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.094  -4.140   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.761   0.480   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.432  -4.140   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.094   2.020   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.904  -2.599   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.095  -4.910   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.240  -2.600   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   22                                                            
CONECT    5    6   11                                                       
CONECT    6    5   22                                                       
CONECT    7    8   29                                                       
CONECT    8    1    7   12                                                  
CONECT    9    2   11   21                                                  
CONECT   10    3   23   29                                                  
CONECT   11    5    9   14                                                  
CONECT   12    8   16   17                                                  
CONECT   13   15   16   18                                                  
CONECT   14   11   20   22                                                  
CONECT   15   13   19   22                                                  
CONECT   16   12   13   24                                                  
CONECT   17   12   19   25                                                  
CONECT   18   13   20   26                                                  
CONECT   19   15   17   27                                                  
CONECT   20   14   18   30                                                  
CONECT   21    9   28   30                                                  
CONECT   22    4    6   14   15                                             
CONECT   23   10                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   21                                                            
CONECT   29    7   10                                                       
CONECT   30   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

Download
3D PDB for NP0336771 (Edulone A)
Download
SMILES for NP0336771 (Edulone A)
CC(COC(C)=O)C1=C(O)C2=C(C(O)=C1O)C1(C)CCC3=C(C)C(=O)OC(=C13)C2=O
Download
INCHI for NP0336771 (Edulone A)
InChI=1/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H22O8
Average Mass414.4100 Da
Monoisotopic Mass414.13147 Da
IUPAC Name2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate
Traditional Name2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate
CAS Registry NumberNot Available
SMILES
CC(COC(C)=O)C1=C(O)C2=C(C(O)=C1O)C1(C)CCC3=C(C)C(=O)OC(=C13)C2=O
InChI Identifier
InChI=1/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3
InChI KeyMLTCCXPBXYMUMQ-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
logP2.81ChemAxon
pKa (Strongest Acidic)7.6ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity107.14 m³·mol⁻¹ChemAxon
Polarizability41.96 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 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