NP-MRD: Showing NP-Card for Toxicol C (NP0077278)

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Record Information

Version

2.0

Created at

2022-04-28 22:26:39 UTC

Updated at

2022-04-28 22:26:39 UTC

NP-MRD ID

NP0077278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Toxicol C

Description

[(3S,3aR,5aR,10aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]Tetradecan-6-yl]-1H,2H,3H,3aH,4H,5H,5aH,10H,10aH,10bH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Toxicol C is found in Toxiclona toxius. Based on a literature review very few articles have been published on [(3S,3aR,5aR,10aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]Tetradecan-6-yl]-1H,2H,3H,3aH,4H,5H,5aH,10H,10aH,10bH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200262D          

 43 49  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292200262D          

 43 49  0  0  1  0            999 V2000
    2.6941    0.2809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2545    0.9790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6394    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    1.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5185    0.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0936   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.9017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3078    1.4768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7668    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5606    1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    1.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8179    0.8285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5578    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290   -0.7253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4030   -0.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2976    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551   -1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    2.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    2.5179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    2.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    1.6274    0.0000 C   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  6  0  0  0
 14 27  1  6  0  0  0
 10 28  1  6  0  0  0
  6 29  1  6  0  0  0
  2 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  1 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
  2 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0077278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@@H]([C@H]1CC[C@]1(C)[C@H]2CC2=C1C(OS(O)(=O)=O)=CC=C2O)[C@@]1(C)CC[C@H]2O[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O6S/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(41-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(37)9-10-26(30(22)33)42-43(38,39)40/h9-10,23-24,27-29,37H,8,11-21H2,1-7H3,(H,38,39,40)/t23-,24+,27-,28+,29-,32-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
SBSIVJLISKXNGA-INLCMWQXSA-N

> <FORMULA>
C36H54O6S

> <MOLECULAR_WEIGHT>
614.88

> <EXACT_MASS>
614.364110633

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.33899847145516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,3aR,5aR,10aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0^{3,7}]tetradecan-6-yl]-1H,2H,3H,3aH,4H,5H,5aH,10H,10aH,10bH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
8.364519580333337

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.822111198653598

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6409111538883066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193353716217451

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
168.44500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,3aR,5aR,10aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0^{3,7}]tetradecan-6-yl]-1H,2H,3H,3aH,4H,5H,10H,10aH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.029   0.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.208   1.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.927   3.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.466   3.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.286   1.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.568   0.583   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.641  -0.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.023   0.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.804   1.683   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.908   2.757   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.765   4.036   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.246   3.617   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.305   2.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.860   1.546   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.375   0.085   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.215  -1.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.747  -1.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.819  -0.248   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.622   1.280   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.313  -0.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.735  -2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.663  -3.210   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.170  -2.835   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.743  -4.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.704  -3.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.970   0.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.343   1.281   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.725   3.743   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.996  -0.847   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.716   1.450   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.613  -0.087   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.043  -0.659   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.231  -0.767   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.048   0.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.054   1.627   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.436   2.307   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.538   3.843   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0       0.258   4.700   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      -1.021   5.557   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.115   5.980   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.598   3.420   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.129  -2.303   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.256   3.038   0.000  0.00  0.00           C+0
CONECT    1    2    6   32                                                  
CONECT    2    1    3   30   43                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7   29                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   14   28                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   10   15   27                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20   26                                             
CONECT   19   18   13                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18                                                            
CONECT   27   14                                                            
CONECT   28   10                                                            
CONECT   29    6                                                            
CONECT   30    2   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31    1                                                       
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   33                                                            
CONECT   43    2                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
[(3S,3AR,5ar,10as,10BR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0,]tetradecan-6-yl]-1H,2H,3H,3ah,4H,5H,5ah,10H,10ah,10BH-cyclopenta[a]fluoren-6-yl]oxidanesulfonate	Generator
[(3S,3AR,5ar,10as,10BR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0,]tetradecan-6-yl]-1H,2H,3H,3ah,4H,5H,5ah,10H,10ah,10BH-cyclopenta[a]fluoren-6-yl]oxidanesulphonate	Generator
[(3S,3AR,5ar,10as,10BR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0,]tetradecan-6-yl]-1H,2H,3H,3ah,4H,5H,5ah,10H,10ah,10BH-cyclopenta[a]fluoren-6-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₅₄O₆S

Average Mass

614.8800 Da

Monoisotopic Mass

614.36411 Da

IUPAC Name

[(3S,3aR,5aR,10aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0^{3,7}]tetradecan-6-yl]-1H,2H,3H,3aH,4H,5H,5aH,10H,10aH,10bH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

Traditional Name

[(3S,3aR,5aR,10aS,10bR)-9-hydroxy-5a,10b-dimethyl-3-[(1S,3R,6R,7S,10R)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0^{3,7}]tetradecan-6-yl]-1H,2H,3H,3aH,4H,5H,10H,10aH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@@]12CC[C@@H]([C@H]1CC[C@]1(C)[C@H]2CC2=C1C(OS(O)(=O)=O)=CC=C2O)[C@@]1(C)CC[C@H]2O[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]12C

InChI Identifier

InChI=1S/C36H54O6S/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(41-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(37)9-10-26(30(22)33)42-43(38,39)40/h9-10,23-24,27-29,37H,8,11-21H2,1-7H3,(H,38,39,40)/t23-,24+,27-,28+,29-,32-,33-,34-,35-,36+/m1/s1

InChI Key

SBSIVJLISKXNGA-INLCMWQXSA-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
Toxiclona toxius	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Fluorene
Arylsulfate
Indane
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.17	ALOGPS
logP	8.36	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	168.44 m³·mol⁻¹	ChemAxon
Polarizability	70.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162950724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Toxicol C (NP0077278)

MOL for NP0077278 (Toxicol C)

3D MOL for NP0077278 (Toxicol C)

3D SDF for NP0077278 (Toxicol C)

3D-SDF for NP0077278 (Toxicol C)

PDB for NP0077278 (Toxicol C)

3D PDB for NP0077278 (Toxicol C)

SMILES for NP0077278 (Toxicol C)

INCHI for NP0077278 (Toxicol C)

Structure for NP0077278 (Toxicol C)

3D Structure for NP0077278 (Toxicol C)