NP-MRD: Showing NP-Card for PSF-A (NP0335931)

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Record Information

Version

2.0

Created at

2024-09-11 03:55:12 UTC

Updated at

2024-09-11 03:55:12 UTC

NP-MRD ID

NP0335931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PSF-A

Description

Based on a literature review very few articles have been published on PSF-A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306272D          

 33 36  0  0  0  0            999 V2000
   -3.2094   -1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    1.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -2.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -0.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END


  Mrv2104 05262306272D          

 33 36  0  0  0  0            999 V2000
   -3.2094   -1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    1.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -2.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -0.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C\CCC2(C)OC2C2OC(=O)C(=C)C2C(OC(=O)C2(C)OC2C)C\1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8-

> <INCHI_KEY>
VCBNPTWPJQLHQN-JYRVWZFONA-N

> <FORMULA>
C23H28O10

> <MOLECULAR_WEIGHT>
464.467

> <EXACT_MASS>
464.168247102

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90070115119816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (7Z)-9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-ene-8-carboxylate

> <JCHEM_LOGP>
1.9759561729999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.43660818313314

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9671378432219493

> <JCHEM_POLAR_SURFACE_AREA>
130.26

> <JCHEM_REFRACTIVITY>
109.4822

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (7Z)-9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-ene-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -5.991  -3.326   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.495  -2.961   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.163  -1.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.888  -0.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.362   0.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.250   1.214   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.893   0.484   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.550   2.208   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.238   3.682   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.456   2.740   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.882   3.323   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.244  -2.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.857  -3.148   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.582  -4.663   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.944  -4.871   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.083   0.277   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.225  -0.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.500  -2.419   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612  -3.483   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.139  -3.690   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.448  -4.500   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.646  -5.776   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.548  -0.198   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.691   0.834   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.740   1.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.212   2.413   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.870  -1.704   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.239   2.306   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.619  -0.395   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.908   2.703   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.208   4.214   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.323   2.096   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.445   5.208   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7   30                                                       
CONECT    9   10   33                                                       
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   19                                                       
CONECT   16   17   23                                                       
CONECT   17    7   16   18                                                  
CONECT   18   13   17   19                                                  
CONECT   19   15   18   20                                                  
CONECT   20    2   19   21                                                  
CONECT   21    2   20                                                       
CONECT   22   14                                                            
CONECT   23   16   24   27                                                  
CONECT   24   23   25   28   29                                             
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   23                                                            
CONECT   28   24   25                                                       
CONECT   29   24                                                            
CONECT   30    8   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    9                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₁₀

Average Mass

464.4670 Da

Monoisotopic Mass

464.16825 Da

IUPAC Name

methyl (7Z)-9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-ene-8-carboxylate

Traditional Name

methyl (7Z)-9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-ene-8-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C\CCC2(C)OC2C2OC(=O)C(=C)C2C(OC(=O)C2(C)OC2C)C\1OC(C)=O

InChI Identifier

InChI=1/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8-

InChI Key

VCBNPTWPJQLHQN-JYRVWZFONA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.98	ChemAxon
pKa (Strongest Acidic)	18.44	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.48 m³·mol⁻¹	ChemAxon
Polarizability	44.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for PSF-A (NP0335931)

MOL for NP0335931 (PSF-A)

3D MOL for NP0335931 (PSF-A)

3D SDF for NP0335931 (PSF-A)

3D-SDF for NP0335931 (PSF-A)

PDB for NP0335931 (PSF-A)

3D PDB for NP0335931 (PSF-A)

SMILES for NP0335931 (PSF-A)

INCHI for NP0335931 (PSF-A)

Structure for NP0335931 (PSF-A)

3D Structure for NP0335931 (PSF-A)