NP-MRD: Showing NP-Card for (3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid (NP0160985)

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Record Information

Version

2.0

Created at

2022-09-02 19:03:57 UTC

Updated at

2022-09-02 19:03:57 UTC

NP-MRD ID

NP0160985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221032D          

 41 43  0  0  1  0            999 V2000
    7.0822    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6545   -0.0578    0.0000 C   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


  Mrv1652309022221032D          

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   10.0144   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3249   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6070    0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8552   -1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6676   -1.2283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9498   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7623   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2926   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0444    0.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1979   -1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0104   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5407   -2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2585   -3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4461   -3.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9158   -2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5730   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1033   -2.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   -3.5540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3514   -4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0087   -3.6973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7265   -4.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659   -3.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7605   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2302   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -1.8013    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
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 19 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC[C@@]1(CCCCC)C(O)=C2C(=O)[C@H](C)[C@@H](C)OC2=C([C@H](CC(O)=O)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O6/c1-5-7-9-10-11-12-13-18-22-35(21-17-8-6-2)33(39)29(27(23-28(36)37)26-19-15-14-16-20-26)32-30(34(35)40)31(38)24(3)25(4)41-32/h14-16,19-20,24-25,27,40H,5-13,17-18,21-23H2,1-4H3,(H,36,37)/t24-,25-,27-,35-/m1/s1

> <INCHI_KEY>
JMEQAIJHYLPTGN-HGWAFPJGSA-N

> <FORMULA>
C35H50O6

> <MOLECULAR_WEIGHT>
566.779

> <EXACT_MASS>
566.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.51432820348141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2R,3R,6S)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-3,4,6,7-tetrahydro-2H-1-benzopyran-8-yl]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
8.821474493

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.430730353979826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.354509561528174

> <JCHEM_PKA_STRONGEST_BASIC>
-4.897111397831403

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
164.4336

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2R,3R,6S)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      13.220   0.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.554  -0.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.887   0.662   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.221  -0.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.555   0.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.888  -0.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.222   0.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.556  -0.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.889   0.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.223  -0.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.223  -1.648   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.707  -1.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.717  -2.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.200  -2.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.210  -3.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.694  -3.205   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.740  -1.381   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.266   0.067   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      27.730  -2.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.246  -2.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.773  -0.846   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.290  -0.578   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      32.279  -1.758   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      31.816   0.869   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      30.236  -3.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.753  -3.205   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.743  -4.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.216  -5.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.699  -6.099   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.709  -4.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.203  -4.007   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.193  -5.187   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      27.666  -6.634   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.656  -7.814   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.150  -6.902   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.623  -8.349   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.160  -5.722   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.643  -5.989   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      25.686  -4.275   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.696  -3.095   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      23.180  -3.363   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   40                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   31                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   19   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31   40                                                  
CONECT   40   39   11   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₆

Average Mass

566.7790 Da

Monoisotopic Mass

566.36074 Da

IUPAC Name

(3R)-3-[(2R,3R,6S)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-3,4,6,7-tetrahydro-2H-1-benzopyran-8-yl]-3-phenylpropanoic acid

Traditional Name

(3R)-3-[(2R,3R,6S)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC[C@@]1(CCCCC)C(O)=C2C(=O)[C@H](C)[C@@H](C)OC2=C([C@H](CC(O)=O)C2=CC=CC=C2)C1=O

InChI Identifier

InChI=1S/C35H50O6/c1-5-7-9-10-11-12-13-18-22-35(21-17-8-6-2)33(39)29(27(23-28(36)37)26-19-15-14-16-20-26)32-30(34(35)40)31(38)24(3)25(4)41-32/h14-16,19-20,24-25,27,40H,5-13,17-18,21-23H2,1-4H3,(H,36,37)/t24-,25-,27-,35-/m1/s1

InChI Key

JMEQAIJHYLPTGN-HGWAFPJGSA-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	6.63	ALOGPS
logP	8.82	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	164.43 m³·mol⁻¹	ChemAxon
Polarizability	66.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid (NP0160985)

MOL for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D MOL for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D SDF for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D-SDF for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

PDB for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D PDB for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

SMILES for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

INCHI for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

Structure for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D Structure for NP0160985 ((3r)-3-[(2r,3r,6s)-6-decyl-5-hydroxy-2,3-dimethyl-4,7-dioxo-6-pentyl-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)