NP-MRD: Showing NP-Card for 5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one (NP0328417)

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Record Information

Version

2.0

Created at

2022-09-12 11:52:29 UTC

Updated at

2022-09-12 11:52:29 UTC

NP-MRD ID

NP0328417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213522D          

 30 31  0  0  0  0            999 V2000
   -0.0000   12.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 O   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  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
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 17 18  2  0  0  0  0
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 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122213522D          

 30 31  0  0  0  0            999 V2000
   -0.0000   12.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0328417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C/CCC1=CCC(OC1O)C1=CC(=O)OC1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22(29-24(20)27)21-16-23(26)30-25(21)28/h8,10,12,14,16,22,24-25,27-28H,5-7,9,11,13,15H2,1-4H3/b18-10+,19-12-

> <INCHI_KEY>
GIRSFGZJCQRVIO-LPVYMAFJSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.558

> <EXACT_MASS>
416.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.42537918677813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-{6-hydroxy-5-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
5.340507425666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.48210987172878

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.449862062678549

> <JCHEM_PKA_STRONGEST_BASIC>
-4.181379152188392

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
122.57969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-{6-hydroxy-5-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2H-pyran-2-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.000  24.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  22.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  21.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  21.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  20.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  19.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  18.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  17.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  17.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  15.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  14.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  13.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  12.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  12.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.009   2.854   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.564   4.100   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.377   6.041   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   8.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  11.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   20   29                                                       
CONECT   29   28   17   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₅

Average Mass

416.5580 Da

Monoisotopic Mass

416.25627 Da

IUPAC Name

5-hydroxy-4-{6-hydroxy-5-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2,5-dihydrofuran-2-one

Traditional Name

5-hydroxy-4-{6-hydroxy-5-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2H-pyran-2-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C/CCC1=CCC(OC1O)C1=CC(=O)OC1O

InChI Identifier

InChI=1S/C25H36O5/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22(29-24(20)27)21-16-23(26)30-25(21)28/h8,10,12,14,16,22,24-25,27-28H,5-7,9,11,13,15H2,1-4H3/b18-10+,19-12-

InChI Key

GIRSFGZJCQRVIO-LPVYMAFJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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	5.34	ChemAxon
pKa (Strongest Acidic)	5.45	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	122.58 m³·mol⁻¹	ChemAxon
Polarizability	48.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one (NP0328417)

MOL for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

3D MOL for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

3D SDF for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

3D-SDF for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

PDB for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

3D PDB for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

SMILES for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

INCHI for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

Structure for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)

3D Structure for NP0328417 (5-hydroxy-4-{6-hydroxy-5-[(3z,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,6-dihydro-2h-pyran-2-yl}-5h-furan-2-one)