NP-MRD: Showing NP-Card for (10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione (NP0303339)

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Record Information

Version

2.0

Created at

2022-09-10 17:36:35 UTC

Updated at

2022-09-10 17:36:35 UTC

NP-MRD ID

NP0303339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219362D          

 32 33  0  0  0  0            999 V2000
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    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END

     RDKit          3D

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M  END


  Mrv1652309102219362D          

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M  END
> <DATABASE_ID>
NP0303339

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O7/c1-16(10-13-21(27)25(3,4)14-6-8-17(2)26)7-5-9-18-11-12-20(31-23(18)29)19-15-22(28)32-24(19)30/h7,11,15,20,23-24,29-30H,5-6,8-10,12-14H2,1-4H3/b16-7-

> <INCHI_KEY>
VRCNIKFDZXTVPH-APSNUPSMSA-N

> <FORMULA>
C25H36O7

> <MOLECULAR_WEIGHT>
448.556

> <EXACT_MASS>
448.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.38036381985155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10Z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-5,6-dihydro-2H-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione

> <JCHEM_LOGP>
4.0622261433333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.482109868730632

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.44986206267863

> <JCHEM_PKA_STRONGEST_BASIC>
-4.181379152188414

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
122.11489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-5,6-dihydro-2H-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336  23.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  22.640   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  23.410   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.002  21.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  20.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  18.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  18.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.105  16.686   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.565  19.354   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  17.250   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  18.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  15.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  14.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  13.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  12.630   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      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.009   2.854   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.564   4.100   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.377   6.041   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   8.780   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   32  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   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   22   31                                                       
CONECT   31   30   19   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₇

Average Mass

448.5560 Da

Monoisotopic Mass

448.24610 Da

IUPAC Name

(10Z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-5,6-dihydro-2H-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione

Traditional Name

(10Z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-5,6-dihydro-2H-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H36O7/c1-16(10-13-21(27)25(3,4)14-6-8-17(2)26)7-5-9-18-11-12-20(31-23(18)29)19-15-22(28)32-24(19)30/h7,11,15,20,23-24,29-30H,5-6,8-10,12-14H2,1-4H3/b16-7-

InChI Key

VRCNIKFDZXTVPH-APSNUPSMSA-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	4.06	ChemAxon
pKa (Strongest Acidic)	5.45	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	122.11 m³·mol⁻¹	ChemAxon
Polarizability	49.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 (10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione (NP0303339)

MOL for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

3D MOL for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

3D SDF for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

3D-SDF for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

PDB for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

3D PDB for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

SMILES for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

INCHI for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

Structure for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)

3D Structure for NP0303339 ((10z)-13-[2-hydroxy-6-(2-hydroxy-5-oxo-2h-furan-3-yl)-5,6-dihydro-2h-pyran-3-yl]-6,6,10-trimethyltridec-10-ene-2,7-dione)