NP-MRD: Showing NP-Card for 28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one (NP0237087)

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Record Information

Version

2.0

Created at

2022-09-06 20:08:19 UTC

Updated at

2022-09-06 20:08:19 UTC

NP-MRD ID

NP0237087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

Description

Phallisin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Phallisin is an extremely strong basic compound (based on its pKa). Phallisin is a potentially toxic compound. Moreover, they inhibit the ATP hydrolysis activity of F-actin. Phallisin is one of a group of toxins from the death cap (Amanita phalloides) known as phallotoxins. They bind specifically at the interface between F-actin subunits, locking adjacent subunits together. The phallotoxins consist of at least seven compounds, all of which have seven similar peptide rings, isolated from the death cap (Amanita phalloides). Hypovolemic shock; Gastrointestinal symptoms occur after a latent period and include abdominal pain, vomiting, and watery diarrhea. This leads to a decrease in the rate constant for the dissociation of actin subunits from filament ends, which essentially stabilizes actin filaments through the prevention of filament depolymerization. Phallotoxins bind actin, preventing its depolymerization and poisoning the cell. 28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one is found in Amanita phalloides and Amanita virosa. Liver lesions, tachycardia, hypoglycemia, hypotension and electrolyte imbalance with acid- base disturbance (L1160).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08251413542D          

 56 60  0  0  0  0            999 V2000
    2.5505    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2133   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 15  1  1  0  0  0  0
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 21 19  1  0  0  0  0
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 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
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 28 16  1  0  0  0  0
 29 22  1  0  0  0  0
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 33 20  2  0  0  0  0
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 35 10  1  0  0  0  0
 35 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 16  1  4  0  0  0
 36 30  2  0  0  0  0
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 37 31  2  0  0  0  0
 38 22  1  4  0  0  0
 38 27  2  0  0  0  0
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 40 32  2  0  0  0  0
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 41 33  1  0  0  0  0
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 56 12  1  0  0  0  0
 56 33  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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 52100  1  1
 53101  1  0
 53102  1  0
 53103  1  0
 55104  1  0
M  END


  Mrv0541 08251413542D          

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 44 13  1  0  0  0  0
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 51 30  1  0  0  0  0
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 54 34  2  0  0  0  0
 55 35  1  0  0  0  0
 56 12  1  0  0  0  0
 56 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1N=C(O)C(C)N=C(O)C(CC(O)(CO)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C1O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N8O12S/c1-15-27(48)38-22-9-20-19-6-4-5-7-21(19)41-33(20)56-12-24(34(54)43-11-18(47)8-25(43)31(52)37-15)40-32(53)26(17(3)46)42-28(49)16(2)36-30(51)23(39-29(22)50)10-35(55,13-44)14-45/h4-7,15-18,22-26,41,44-47,55H,8-14H2,1-3H3,(H,36,51)(H,37,52)(H,38,48)(H,39,50)(H,40,53)(H,42,49)

> <INCHI_KEY>
SRDQDZSLNAKOIT-UHFFFAOYSA-N

> <FORMULA>
C35H48N8O12S

> <MOLECULAR_WEIGHT>
804.867

> <EXACT_MASS>
804.31123973

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.08919954417352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-6.040772555336009

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7055259440478663

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.582786858337228

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000007987648

> <JCHEM_POLAR_SURFACE_AREA>
332.78999999999996

> <JCHEM_REFRACTIVITY>
198.93830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-AUG-14         0                                  
HETATM    1  C   UNK     0       4.761   0.061   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.681   1.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.988  -6.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.736  -1.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.131  -2.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.250  -0.659   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.040  -3.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.522  -1.718   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.292  -0.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.381   3.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.536  -3.223   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.908  -3.979   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.682   5.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.830   5.500   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.612   1.475   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.052   0.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.232  -4.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.076  -3.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.158  -1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.379  -1.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.553  -3.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.474   1.009   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.296   1.246   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.503  -4.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.258  -0.838   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.672  -3.701   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.239   2.621   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.640  -0.626   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.414   2.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.673   2.347   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.669   0.972   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.403  -4.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.935  -3.098   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.640  -2.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.936   4.246   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.551   0.796   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       7.303   1.854   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       2.618   2.380   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       2.674   1.168   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       6.864  -5.090   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      -0.260  -4.070   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      10.166  -2.210   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       7.031  -1.768   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0       0.830   6.673   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.191   6.901   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.955  -4.250   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.962  -3.357   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.775   4.295   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.105   0.256   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.063   3.449   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.322   3.932   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.216   1.791   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.446  -6.308   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.153  -2.216   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.698   3.330   0.000  0.00  0.00           O+0
HETATM   56  S   UNK     0       2.336  -3.902   0.000  0.00  0.00           S+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   19                                                       
CONECT    7    5   21                                                       
CONECT    8   18   25                                                       
CONECT    9   20   22                                                       
CONECT   10   23   35                                                       
CONECT   11   18   43                                                       
CONECT   12   24   56                                                       
CONECT   13   35   44                                                       
CONECT   14   35   45                                                       
CONECT   15    1   27   37                                                  
CONECT   16    2   28   36                                                  
CONECT   17    3   26   46                                                  
CONECT   18    8   11   47                                                  
CONECT   19    6   20   21                                                  
CONECT   20    9   19   33                                                  
CONECT   21    7   19   41                                                  
CONECT   22    9   29   38                                                  
CONECT   23   10   30   39                                                  
CONECT   24   12   34   40                                                  
CONECT   25    8   31   43                                                  
CONECT   26   17   32   42                                                  
CONECT   27   15   38   48                                                  
CONECT   28   16   42   49                                                  
CONECT   29   22   39   50                                                  
CONECT   30   23   36   51                                                  
CONECT   31   25   37   52                                                  
CONECT   32   26   40   53                                                  
CONECT   33   20   41   56                                                  
CONECT   34   24   43   54                                                  
CONECT   35   10   13   14   55                                             
CONECT   36   16   30                                                       
CONECT   37   15   31                                                       
CONECT   38   22   27                                                       
CONECT   39   23   29                                                       
CONECT   40   24   32                                                       
CONECT   41   21   33                                                       
CONECT   42   26   28                                                       
CONECT   43   11   25   34                                                  
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   12   33                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈N₈O₁₂S

Average Mass

804.8670 Da

Monoisotopic Mass

804.31124 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)C1N=C(O)C(C)N=C(O)C(CC(O)(CO)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C1O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

InChI Identifier

InChI=1S/C35H48N8O12S/c1-15-27(48)38-22-9-20-19-6-4-5-7-21(19)41-33(20)56-12-24(34(54)43-11-18(47)8-25(43)31(52)37-15)40-32(53)26(17(3)46)42-28(49)16(2)36-30(51)23(39-29(22)50)10-35(55,13-44)14-45/h4-7,15-18,22-26,41,44-47,55H,8-14H2,1-3H3,(H,36,51)(H,37,52)(H,38,48)(H,39,50)(H,40,53)(H,42,49)

InChI Key

SRDQDZSLNAKOIT-UHFFFAOYSA-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

Species Name	Source	Reference
Amanita phalloides	LOTUS Database	35616633
Amanita virosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aryl thioether
Alkylarylthioether
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary alcohol
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Thioether
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
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	-0.14	ALOGPS
logP	-6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-6.6	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	332.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	198.94 m³·mol⁻¹	ChemAxon
Polarizability	78.09 Å³	ChemAxon
Number of Rings	5	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

115286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one (NP0237087)

MOL for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

3D MOL for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

3D SDF for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

3D-SDF for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

PDB for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

3D PDB for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

SMILES for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

INCHI for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

Structure for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)

3D Structure for NP0237087 (28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one)