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Showing NP-Card for Jasmolone glucoside (NP0336176)

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Record Information
Version2.0
Created at2024-09-11 05:05:04 UTC
Updated at2024-09-11 05:05:04 UTC
NP-MRD IDNP0336176
Secondary Accession NumbersNone
Natural Product Identification
Common NameJasmolone glucoside
Description Based on a literature review very few articles have been published on Jasmolone glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336176 (Jasmolone glucoside)


  Mrv2104 05262307372D          

 24 25  0  0  0  0            999 V2000
    1.4678    6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    4.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    1.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
Download

3D MOL for NP0336176 (Jasmolone glucoside)

Download
3D SDF for NP0336176 (Jasmolone glucoside)

  Mrv2104 05262307372D          

 24 25  0  0  0  0            999 V2000
    1.4678    6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    4.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    1.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\CC1=C(C)C(CC1=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C17H26O7/c1-3-4-5-6-10-9(2)12(7-11(10)19)23-17-16(22)15(21)14(20)13(8-18)24-17/h4-5,12-18,20-22H,3,6-8H2,1-2H3/b5-4+

> <INCHI_KEY>
NGPYRFLYLKLRDH-SNAWJCMRNA-N

> <FORMULA>
C17H26O7

> <MOLECULAR_WEIGHT>
342.388

> <EXACT_MASS>
342.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.37869283499667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-[(2E)-pent-2-en-1-yl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-en-1-one

> <JCHEM_LOGP>
0.2509746009999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199901474896599

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210078638640185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083685787139

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
86.67419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-[(2E)-pent-2-en-1-yl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336176 (Jasmolone glucoside)
Download
PDB for NP0336176 (Jasmolone glucoside)
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       2.740  11.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.127   2.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.595  10.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.916   8.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.771   7.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.091   6.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.048   5.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.350   0.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.032   4.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.556   5.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.572   4.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.445   2.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.072   3.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.166   4.698   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.635   4.537   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.009   3.130   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.882   0.960   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.802   8.125   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.603   3.613   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.793   6.105   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.730   5.783   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.477   2.969   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.914   1.884   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7   11   12                                                       
CONECT    8   13   18                                                       
CONECT    9    2   10   12                                                  
CONECT   10    6    9   11                                                  
CONECT   11    7   10   19                                                  
CONECT   12    7    9   23                                                  
CONECT   13    8   14   24                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   23   24                                                  
CONECT   18    8                                                            
CONECT   19   11                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   12   17                                                       
CONECT   24   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0336176 (Jasmolone glucoside)
Download
SMILES for NP0336176 (Jasmolone glucoside)
CC\C=C\CC1=C(C)C(CC1=O)OC1OC(CO)C(O)C(O)C1O
Download
INCHI for NP0336176 (Jasmolone glucoside)
InChI=1/C17H26O7/c1-3-4-5-6-10-9(2)12(7-11(10)19)23-17-16(22)15(21)14(20)13(8-18)24-17/h4-5,12-18,20-22H,3,6-8H2,1-2H3/b5-4+
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H26O7
Average Mass342.3880 Da
Monoisotopic Mass342.16785 Da
IUPAC Name3-methyl-2-[(2E)-pent-2-en-1-yl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-en-1-one
Traditional Name3-methyl-2-[(2E)-pent-2-en-1-yl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC\C=C\CC1=C(C)C(CC1=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C17H26O7/c1-3-4-5-6-10-9(2)12(7-11(10)19)23-17-16(22)15(21)14(20)13(8-18)24-17/h4-5,12-18,20-22H,3,6-8H2,1-2H3/b5-4+
InChI KeyNGPYRFLYLKLRDH-SNAWJCMRNA-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
logP0.25ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.67 m³·mol⁻¹ChemAxon
Polarizability36.38 ųChemAxon
Number of Rings2ChemAxon
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