NP-MRD: Showing NP-Card for parathiosteroid A (NP0037797)

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Record Information

Version

2.0

Created at

2021-06-20 20:38:19 UTC

Updated at

2021-06-30 00:10:12 UTC

NP-MRD ID

NP0037797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

parathiosteroid A

Provided By

JEOL Database JEOL Logo

Description

Parathiosteroid A belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. parathiosteroid A is found in Paragorgia sp. parathiosteroid A was first documented in 2008 (Poza, J. J., et al.). Based on a literature review very few articles have been published on Parathiosteroid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122383D          

 68 71  0  0  0  0            999 V2000
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    2.0730    5.4165    0.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122383D          

 68 71  0  0  0  0            999 V2000
    2.7586    2.3593    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0037797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])SC(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H37NO3S/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,15-16,20-23H,5-8,10,12-14H2,1-4H3,(H,27,28)/t16-,20-,21+,22-,23-,25-,26+/m0/s1

> <INCHI_KEY>
XROBPOHDDGQXBF-HLQDYCRVSA-N

> <FORMULA>
C26H37NO3S

> <MOLECULAR_WEIGHT>
443.65

> <EXACT_MASS>
443.249415229

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.73101516031045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[(2S)-2-[(1S,2R,10S,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]propanoyl]sulfanyl}ethyl)acetamide

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.211091061999999

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.865052636884087

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.802496006159597

> <JCHEM_PKA_STRONGEST_BASIC>
-1.584760932410529

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
128.0587

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[(2S)-2-[(1S,2R,10S,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]propanoyl]sulfanyl}ethyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0
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  6 39  1  0
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  4 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.759   2.359   2.270  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.325   3.765   1.955  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.935   4.541   2.821  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.430   4.100   0.628  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.073   5.417   0.143  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.102   5.542  -1.383  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.738   4.662  -2.214  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.313   2.998  -2.139  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.428   2.716  -1.710  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.322   1.953  -2.648  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.926   1.345  -3.913  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.048   0.923  -1.528  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.589   1.595  -0.276  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.472   0.539   0.401  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.155  -0.745  -0.354  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.140  -1.915  -0.249  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.407  -2.297   1.216  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.325  -3.510   1.326  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.768  -4.666   0.534  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.491  -5.831   1.146  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.876  -6.965   0.427  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.646  -8.028   0.990  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.539  -6.759  -0.993  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.815  -5.601  -1.606  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.490  -4.400  -0.952  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.833  -4.209  -1.692  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.563  -3.131  -1.047  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.186  -2.717  -2.494  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.300  -1.459  -2.566  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.914  -0.270  -1.809  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.196   0.211  -2.531  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.787   2.377   2.641  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.099   1.943   3.037  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.708   1.717   1.386  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.786   3.415  -0.039  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.090   5.688   0.546  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.799   6.116   0.574  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.064   5.212  -1.790  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.991   6.599  -1.644  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.616   2.449  -2.925  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.309   2.126  -4.581  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.762   0.679  -3.677  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.181   0.781  -4.479  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.016   0.507  -1.209  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.193   1.941   0.409  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.199   2.466  -0.541  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.531   0.809   0.310  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.243   0.456   1.468  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.196  -1.106   0.055  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.100  -1.614  -0.684  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.872  -1.458   1.746  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.458  -2.508   1.725  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.441  -3.771   2.385  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.328  -3.260   0.961  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.681  -6.002   2.200  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.074  -7.594  -1.504  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.568  -5.524  -2.663  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.371  -3.313  -1.367  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.695  -4.126  -2.776  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.503  -5.062  -1.522  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.612  -3.400  -0.559  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.637  -3.528  -2.985  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.089  -2.553  -3.090  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.136  -1.216  -3.620  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.686  -1.701  -2.148  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.646   1.083  -2.046  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.971  -0.559  -2.576  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.978   0.494  -3.565  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   35                                                  
CONECT    5    6    4   36   37                                             
CONECT    6    7    5   38   39                                             
CONECT    7    8    6                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   12   11    8   40                                             
CONECT   11   10   41   42   43                                             
CONECT   12   13   10   30   44                                             
CONECT   13   12   14   45   46                                             
CONECT   14   15   13   47   48                                             
CONECT   15   30   16   14   49                                             
CONECT   16   17   27   15   50                                             
CONECT   17   18   16   51   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   20   25   18                                                  
CONECT   20   19   21   55                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21   56                                                  
CONECT   24   25   23   57                                                  
CONECT   25   24   19   27   26                                             
CONECT   26   25   58   59   60                                             
CONECT   27   16   28   25   61                                             
CONECT   28   27   29   62   63                                             
CONECT   29   30   28   64   65                                             
CONECT   30   29   15   12   31                                             
CONECT   31   30   66   67   68                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₇NO₃S

Average Mass

443.6500 Da

Monoisotopic Mass

443.24942 Da

IUPAC Name

N-(2-{[(2S)-2-[(1S,2R,10S,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]propanoyl]sulfanyl}ethyl)acetamide

Traditional Name

N-(2-{[(2S)-2-[(1S,2R,10S,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]propanoyl]sulfanyl}ethyl)acetamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])SC(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C26H37NO3S/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,15-16,20-23H,5-8,10,12-14H2,1-4H3,(H,27,28)/t16-,20-,21+,22-,23-,25-,26+/m0/s1

InChI Key

XROBPOHDDGQXBF-HLQDYCRVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paragorgia sp.	JEOL database	Poza, J. J., et al, J. Org. Chem. 73, 7978 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Delta-1,4-steroid
Acetamide
Carboxamide group
Ketone
Carbothioic s-ester
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Cyclic ketone
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	3.81	ALOGPS
logP	4.21	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	15.8	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.06 m³·mol⁻¹	ChemAxon
Polarizability	50.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25111603

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Poza, J. J., et al. (2008). Poza, J. J., et al, J. Org. Chem. 73, 7978 (2008). J. Org. Chem..

Showing NP-Card for parathiosteroid A (NP0037797)

MOL for NP0037797 (parathiosteroid A)

3D MOL for NP0037797 (parathiosteroid A)

3D SDF for NP0037797 (parathiosteroid A)

3D-SDF for NP0037797 (parathiosteroid A)

PDB for NP0037797 (parathiosteroid A)

3D PDB for NP0037797 (parathiosteroid A)

SMILES for NP0037797 (parathiosteroid A)

INCHI for NP0037797 (parathiosteroid A)

Structure for NP0037797 (parathiosteroid A)

3D Structure for NP0037797 (parathiosteroid A)