Np mrd loader

Showing NP-Card for Methyl dihydrophaseate (NP0336408)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:07:59 UTC
Updated at2024-09-11 06:08:00 UTC
NP-MRD IDNP0336408
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl dihydrophaseate
Description Based on a literature review very few articles have been published on Methyl dihydrophaseate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336408 (Methyl dihydrophaseate)


  Mrv2104 05262308402D          

 21 22  0  0  0  0            999 V2000
   -2.8581    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
Download

3D MOL for NP0336408 (Methyl dihydrophaseate)

Download
3D SDF for NP0336408 (Methyl dihydrophaseate)

  Mrv2104 05262308402D          

 21 22  0  0  0  0            999 V2000
   -2.8581    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C(/C)\C=C\C1(O)C2(C)COC1(C)CC(O)C2

> <INCHI_IDENTIFIER>
InChI=1/C16H24O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,12,17,19H,8-10H2,1-4H3/b6-5+,11-7+

> <INCHI_KEY>
QNMHUZMKLBWTQM-LCAICKDSNA-N

> <FORMULA>
C16H24O5

> <MOLECULAR_WEIGHT>
296.363

> <EXACT_MASS>
296.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06690250799535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate

> <JCHEM_LOGP>
0.881721330666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.150466608114513

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.890714828183386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7397165799455063

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
79.773

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336408 (Methyl dihydrophaseate)
Download
PDB for NP0336408 (Methyl dihydrophaseate)
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      -5.335   0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.003  -2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.673  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.673   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.003   0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.773  -0.566   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.684  -1.655   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.670  -2.309   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.003   2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.337  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.337   0.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.002   0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.332   0.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.332   2.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.003   0.769   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.338   0.001   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.003   2.309   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.337  -0.769   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.670   0.774   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   11                                             
CONECT    5    4    6   12   20                                             
CONECT    6    1    5    7   10                                             
CONECT    7    6    8                                                       
CONECT    8    4    7                                                       
CONECT    9    2                                                            
CONECT   10    6                                                            
CONECT   11    4                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   21                                                       
CONECT   19   17                                                            
CONECT   20    5                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

Download
3D PDB for NP0336408 (Methyl dihydrophaseate)
Download
SMILES for NP0336408 (Methyl dihydrophaseate)
COC(=O)\C=C(/C)\C=C\C1(O)C2(C)COC1(C)CC(O)C2
Download
INCHI for NP0336408 (Methyl dihydrophaseate)
InChI=1/C16H24O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,12,17,19H,8-10H2,1-4H3/b6-5+,11-7+
Download
View in JSmol
Synonyms
ValueSource
Methyl dihydrophaseic acidGenerator
Chemical FormulaC16H24O5
Average Mass296.3630 Da
Monoisotopic Mass296.16237 Da
IUPAC Namemethyl (2E,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate
Traditional Namemethyl (2E,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C(/C)\C=C\C1(O)C2(C)COC1(C)CC(O)C2
InChI Identifier
InChI=1/C16H24O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,12,17,19H,8-10H2,1-4H3/b6-5+,11-7+
InChI KeyQNMHUZMKLBWTQM-LCAICKDSNA-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
logP0.88ChemAxon
pKa (Strongest Acidic)12.89ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.77 m³·mol⁻¹ChemAxon
Polarizability32.07 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