NP-MRD: Showing NP-Card for Sycosterol A (NP0044715)

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Record Information

Version

2.0

Created at

2022-02-24 21:13:18 UTC

Updated at

2022-02-24 21:13:18 UTC

NP-MRD ID

NP0044715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sycosterol A

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222132D          

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M  CHG  1  13  -1
M  END

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M  END


  Mrv1652302242222132D          

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   -2.1961   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -4.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3002   -3.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -4.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0031   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -5.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9760   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6592   -3.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -3.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7903   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -3.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2382   -3.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  1  0  0  0
  3  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
  8 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
 12 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 20 40  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
NP0044715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1([C@H](C)CCCC(C)COS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@]3([H])C[C@@H](O)[C@@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O9S/c1-15(14-36-37(33,34)35)6-5-7-16(2)21-22(30)23(31)24-26(21,4)11-9-19-25(3)10-8-18(28)12-17(25)13-20(29)27(19,24)32/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/p-1/t15?,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
WGOMYZSXZKFCQS-SKIKMFFJSA-M

> <FORMULA>
C27H47O9S

> <MOLECULAR_WEIGHT>
547.72

> <EXACT_MASS>
547.294627847

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.374659410653045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-methyl-6-[(1R,2S,5R,7R,9R,10S,11S,12S,13S,14R,15R)-5,9,10,12,13-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl sulfate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.255368439526728

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.088397600351339

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6759522596032292

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0731804418239985

> <JCHEM_POLAR_SURFACE_AREA>
167.58

> <JCHEM_REFRACTIVITY>
136.2331

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-methyl-6-[(1R,2S,5R,7R,9R,10S,11S,12S,13S,14R,15R)-5,9,10,12,13-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  H   UNK     0       0.581  -6.432   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -0.710  -7.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.623  -8.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.623  -9.581   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.957  -7.271   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.291  -8.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.624  -7.271   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.958  -8.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.958  -9.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.292  -7.271   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.625  -8.041   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       9.959  -7.271   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      11.293  -6.501   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       9.189  -5.937   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.729  -8.604   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.871  -5.739   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.273  -4.709   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.378  -5.419   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.004  -4.012   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.148  -6.753   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -3.623  -8.217   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      -2.117  -7.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.973  -8.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.593  -9.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.099  -9.682   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.130  -8.538   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -6.160  -7.393   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -6.636  -8.858   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.606 -10.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.112 -10.322   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.618 -10.643   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.649  -9.498   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.155  -9.818   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.173  -8.033   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.667  -7.713   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -8.697  -6.569   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -7.191  -6.249   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.684  -5.928   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.209  -4.464   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.654  -7.073   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.178  -5.608   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   22                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   40                                             
CONECT   21   20                                                            
CONECT   22   20    2   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   40                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   28   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   20   26   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₇O₉S

Average Mass

547.7200 Da

Monoisotopic Mass

547.29463 Da

IUPAC Name

(6R)-2-methyl-6-[(1R,2S,5R,7R,9R,10S,11S,12S,13S,14R,15R)-5,9,10,12,13-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl sulfate

Traditional Name

(6R)-2-methyl-6-[(1R,2S,5R,7R,9R,10S,11S,12S,13S,14R,15R)-5,9,10,12,13-pentahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptyl sulfate

CAS Registry Number

Not Available

SMILES

[H][C@]1([C@H](C)CCCC(C)COS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@]3([H])C[C@@H](O)[C@@]21O

InChI Identifier

InChI=1S/C27H48O9S/c1-15(14-36-37(33,34)35)6-5-7-16(2)21-22(30)23(31)24-26(21,4)11-9-19-25(3)10-8-18(28)12-17(25)13-20(29)27(19,24)32/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/p-1/t15?,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1

InChI Key

WGOMYZSXZKFCQS-SKIKMFFJSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Sycozoa cerebriformis	Linington's dataset npmrd_submissions_20220207	34612636

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	1.62	ALOGPS
logP	0.26	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.23 m³·mol⁻¹	ChemAxon
Polarizability	60.37 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	Yes	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Sycosterol A (NP0044715)

MOL for NP0044715 (Sycosterol A)

3D MOL for NP0044715 (Sycosterol A)

3D SDF for NP0044715 (Sycosterol A)

3D-SDF for NP0044715 (Sycosterol A)

PDB for NP0044715 (Sycosterol A)

3D PDB for NP0044715 (Sycosterol A)

SMILES for NP0044715 (Sycosterol A)

INCHI for NP0044715 (Sycosterol A)

Structure for NP0044715 (Sycosterol A)

3D Structure for NP0044715 (Sycosterol A)