NP-MRD: Showing NP-Card for (7S,11S,12S)-cystoketal (NP0006351)

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Record Information

Version

2.0

Created at

2020-12-09 03:23:24 UTC

Updated at

2021-07-15 16:54:33 UTC

NP-MRD ID

NP0006351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7S,11S,12S)-cystoketal

Provided By

NPAtlas

Description

(7S,11S,12S)-cystoketal is found in Cystophora. Based on a literature review very few articles have been published on (7S,11S,12S)-cystoketal.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118273D          

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M  END

     RDKit          3D

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  Mrv1652306242118273D          

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 32 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C1=C([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]2(OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])O1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O4/c1-19(9-10-21-17-22(30-7)16-20(2)24(21)29)15-23-18-26(5)11-8-12-27(26,6)28(31-23)14-13-25(3,4)32-28/h9,13-14,16-18,29H,8,10-12,15H2,1-7H3/b19-9+/t26-,27-,28-/m0/s1

> <INCHI_KEY>
QLZXRBQCYQJZLU-GAWWNQCXSA-N

> <FORMULA>
C28H38O4

> <MOLECULAR_WEIGHT>
438.608

> <EXACT_MASS>
438.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.332316070406364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-3-{[(1R,4aS,7aS)-4a,5',5',7a-tetramethyl-5,6,7,7a-tetrahydro-4aH,5'H-spiro[cyclopenta[c]pyran-1,2'-furan]-3-yl]methyl}but-2-en-1-yl]-4-methoxy-6-methylphenol

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
6.859825378000002

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110272545189323

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19717418308226

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
132.36010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-[(1R,4aS,7aS)-4a,5',5',7a-tetramethyl-6,7-dihydro-5H-spiro[cyclopenta[c]pyran-1,2'-furan]-3-ylmethyl]but-2-en-1-yl]-4-methoxy-6-methylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
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   -4.1254   -3.4149   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -2.6536   -3.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371   -3.3451   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    2.3222   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 24 31  1  1
  9 32  2  0
 32  3  1  0
 31 15  1  0
 22 17  1  0
 30 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
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  8 40  1  0
 10 41  1  0
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 11 43  1  0
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 28 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 32 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       9.365   0.992  -0.822  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.089   1.536  -0.581  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.957   0.735  -0.599  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.053  -0.599  -0.849  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.934  -1.395  -0.867  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.096  -2.838  -1.145  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.688  -0.843  -0.628  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.575  -1.643  -0.647  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.570   0.490  -0.375  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.287   1.192  -0.108  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.122   0.315  -0.301  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.247   0.006   0.657  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.478   0.598   2.003  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.150  -0.901   0.330  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.208  -0.324   0.491  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.385   0.932   0.844  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.755   1.497   1.004  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.011   2.649   0.094  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.860   2.005   2.450  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.039   0.756   3.257  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.548  -0.315   2.315  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.784   0.417   0.984  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.192   0.906   0.989  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.510  -0.595  -0.104  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.318   0.030  -1.425  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.204  -0.475  -2.254  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.020  -1.459  -1.506  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.458  -0.916  -1.553  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.013  -2.820  -2.180  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.531  -1.498  -0.237  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.276  -1.209   0.243  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.713   1.265  -0.364  0.00  0.00           C+0
HETATM   33  H   UNK     0       9.365   0.364  -1.736  0.00  0.00           H+0
HETATM   34  H   UNK     0       9.767   0.448   0.062  0.00  0.00           H+0
HETATM   35  H   UNK     0      10.053   1.848  -1.020  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.016  -1.037  -1.036  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.084  -3.366  -0.168  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.069  -3.020  -1.615  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.278  -3.183  -1.812  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.580  -2.635  -0.826  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.303   1.734   0.851  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.210   1.990  -0.903  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.994  -0.094  -1.320  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.408   0.168   2.474  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.645   1.690   1.993  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.653   0.307   2.708  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.188  -1.788   1.033  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.257  -1.284  -0.696  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.514   1.562   1.013  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.273   3.544   0.689  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.850   2.503  -0.618  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.058   2.865  -0.438  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.748   2.653   2.505  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.915   2.540   2.649  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.807   0.905   4.043  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.107   0.441   3.772  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.810  -1.134   2.192  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.515  -0.732   2.636  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.871   0.037   1.120  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.327   1.513   1.922  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.468   1.550   0.156  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.582   0.775  -1.689  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.331  -0.216  -3.334  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.420   0.196  -1.586  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.893  -1.236  -2.530  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.032  -1.307  -0.709  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.125  -3.415  -1.926  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.156  -2.654  -3.263  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.937  -3.345  -1.823  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.657   2.322  -0.167  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   37   38   39                                             
CONECT    7    5    8    9                                                  
CONECT    8    7   40                                                       
CONECT    9    7   10   32                                                  
CONECT   10    9   11   41   42                                             
CONECT   11   10   12   43                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   44   45   46                                             
CONECT   14   12   15   47   48                                             
CONECT   15   14   16   31                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16   18   19   22                                             
CONECT   18   17   50   51   52                                             
CONECT   19   17   20   53   54                                             
CONECT   20   19   21   55   56                                             
CONECT   21   20   22   57   58                                             
CONECT   22   21   23   24   17                                             
CONECT   23   22   59   60   61                                             
CONECT   24   22   25   31   30                                             
CONECT   25   24   26   62                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27   64   65   66                                             
CONECT   29   27   67   68   69                                             
CONECT   30   27   24                                                       
CONECT   31   24   15                                                       
CONECT   32    9    3   70                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
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    1.4782    0.5980    2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₄

Average Mass

438.6080 Da

Monoisotopic Mass

438.27701 Da

IUPAC Name

2-[(2E)-3-{[(1R,4aS,7aS)-4a,5',5',7a-tetramethyl-5,6,7,7a-tetrahydro-4aH,5'H-spiro[cyclopenta[c]pyran-1,2'-furan]-3-yl]methyl}but-2-en-1-yl]-4-methoxy-6-methylphenol

Traditional Name

2-[(2E)-3-[(1R,4aS,7aS)-4a,5',5',7a-tetramethyl-6,7-dihydro-5H-spiro[cyclopenta[c]pyran-1,2'-furan]-3-ylmethyl]but-2-en-1-yl]-4-methoxy-6-methylphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(C\C=C(/C)CC2=C[C@]3(C)CCC[C@]3(C)[C@]3(OC(C)(C)C=C3)O2)=C(O)C(C)=C1

InChI Identifier

InChI=1S/C28H38O4/c1-19(9-10-21-17-22(30-7)16-20(2)24(21)29)15-23-18-26(5)11-8-12-27(26,6)28(31-23)14-13-25(3,4)32-28/h9,13-14,16-18,29H,8,10-12,15H2,1-7H3/b19-9+/t26-,27-,28-/m0/s1

InChI Key

QLZXRBQCYQJZLU-GAWWNQCXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystophora	NPAtlas	16678228

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	6.83	ALOGPS
logP	6.86	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.36 m³·mol⁻¹	ChemAxon
Polarizability	49.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012381

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10481391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21778644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (7S,11S,12S)-cystoketal (NP0006351)

MOL for NP0006351 ((7S,11S,12S)-cystoketal)

3D MOL for NP0006351 ((7S,11S,12S)-cystoketal)

3D SDF for NP0006351 ((7S,11S,12S)-cystoketal)

3D-SDF for NP0006351 ((7S,11S,12S)-cystoketal)

PDB for NP0006351 ((7S,11S,12S)-cystoketal)

3D PDB for NP0006351 ((7S,11S,12S)-cystoketal)

SMILES for NP0006351 ((7S,11S,12S)-cystoketal)

INCHI for NP0006351 ((7S,11S,12S)-cystoketal)

Structure for NP0006351 ((7S,11S,12S)-cystoketal)

3D Structure for NP0006351 ((7S,11S,12S)-cystoketal)