NP-MRD: Showing NP-Card for 14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate (NP0295292)

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Record Information

Version

2.0

Created at

2022-09-10 04:12:02 UTC

Updated at

2022-09-10 04:12:03 UTC

NP-MRD ID

NP0295292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate

Description

4',10,22-Trihydroxy-7,18-dimethyl-1'-oxo-19-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosane-9,2'-[1λ⁴,3]thiazol]-1(25)-ene-14-carbaldehyde belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton. 14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate is found in Asclepias tuberosa. 4',10,22-Trihydroxy-7,18-dimethyl-1'-oxo-19-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacosane-9,2'-[1λ⁴,3]thiazol]-1(25)-ene-14-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004271512052D          

 43 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004271512052D          

 43 50  0  0  0  0            999 V2000
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    0.0950   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -3.3812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -3.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -3.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -4.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -3.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -4.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -4.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315   -3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -5.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -4.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -5.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -5.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -5.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -5.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -5.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -5.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -5.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -5.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -3.1055    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(NC(=O)CS2=O)C2(O)OC3CC4(C=O)C5CCC6(C)C(CCC6(O)C5CC=C4CC3OC2O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H39NO10S/c1-16-11-30(32-24(34)14-43(30)38)31(37)26(40-16)41-22-10-18-3-4-21-20(28(18,15-33)12-23(22)42-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)39-13-17/h3,9,15-16,19-23,26,36-37H,4-8,10-14H2,1-2H3,(H,32,34)

> <INCHI_KEY>
FKNOCNQAAAQVST-UHFFFAOYSA-N

> <FORMULA>
C31H39NO10S

> <MOLECULAR_WEIGHT>
617.71

> <EXACT_MASS>
617.229467634

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.34963242992194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,22-dihydroxy-7,18-dimethyl-1',4'-dioxo-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1λ⁴,3]thiazolidin]-1(25)-ene-14-carbaldehyde

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.0161362746666665

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.533967619552774

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.162967496940496

> <JCHEM_PKA_STRONGEST_BASIC>
0.3016755199572715

> <JCHEM_POLAR_SURFACE_AREA>
157.69

> <JCHEM_REFRACTIVITY>
152.26680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,22-dihydroxy-7,18-dimethyl-1',4'-dioxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1λ⁴,3]thiazolidin]-1(25)-ene-14-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-15         0                                  
HETATM    1  C   UNK     0      -4.248  -9.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.791  -8.968   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.493  -7.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.036  -6.959   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.084  -5.830   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.334  -4.485   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.981  -3.088   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.177  -4.783   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.361  -6.312   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       1.872  -6.609   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.124  -7.972   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.253  -6.925   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.581  -7.474   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.741  -8.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.198  -7.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358  -9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.655  -7.492   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.496  -6.479   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.815  -8.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.113  -6.994   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.570  -6.497   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.730  -7.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.184  -6.038   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.259  -7.326   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.906  -8.723   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.777  -9.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.432  -9.021   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.294 -10.555   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.975  -9.518   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.677 -11.029   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.220 -11.527   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.060 -10.514   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.603 -11.012   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.443  -9.999   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.986 -10.496   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.174  -9.483   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.631  -9.981   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.009  -5.981   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.361  -4.583   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.490  -3.536   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.306  -2.007   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.835  -4.286   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.538  -5.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12   13   36                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19   32                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   27                                             
CONECT   23   22                                                            
CONECT   24   22   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   19   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   16   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   14   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   11   37                                                  
CONECT   37   36    2                                                       
CONECT   38   24   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₉NO₁₀S

Average Mass

617.7100 Da

Monoisotopic Mass

617.22947 Da

IUPAC Name

10,22-dihydroxy-7,18-dimethyl-1',4'-dioxo-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1λ⁴,3]thiazolidin]-1(25)-ene-14-carbaldehyde

Traditional Name

10,22-dihydroxy-7,18-dimethyl-1',4'-dioxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1λ⁴,3]thiazolidin]-1(25)-ene-14-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1CC2(NC(=O)CS2=O)C2(O)OC3CC4(C=O)C5CCC6(C)C(CCC6(O)C5CC=C4CC3OC2O1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C31H39NO10S/c1-16-11-30(32-24(34)14-43(30)38)31(37)26(40-16)41-22-10-18-3-4-21-20(28(18,15-33)12-23(22)42-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)39-13-17/h3,9,15-16,19-23,26,36-37H,4-8,10-14H2,1-2H3,(H,32,34)

InChI Key

FKNOCNQAAAQVST-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
Asclepias tuberosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

19-oxosteroids

Alternative Parents

Substituents

19-oxosteroid
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Para-dioxane
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Thiazolidine
Carboxamide group
Carboxylic acid ester
Hemiacetal
Lactam
Lactone
Secondary carboxylic acid amide
Sulfoxide
Sulfinyl compound
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Aldehyde
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.11	ALOGPS
logP	1.02	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	152.27 m³·mol⁻¹	ChemAxon
Polarizability	62.35 Å³	ChemAxon
Number of Rings	8	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

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

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

85211199

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate (NP0295292)

MOL for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D MOL for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D SDF for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D-SDF for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

PDB for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D PDB for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

SMILES for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

INCHI for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

Structure for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D Structure for NP0295292 (14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)