NP-MRD: Showing NP-Card for Talarine F (NP0333557)

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Record Information

Version

2.0

Created at

2024-07-05 05:26:19 UTC

Updated at

2025-12-20 07:41:06 UTC

NP-MRD ID

NP0333557

Natural Product DOI

https://doi.org/10.57994/3026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarine F

Description

Talarine F belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Talarine F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03192308002D          

 37 42  0  0  1  0            999 V2000
    5.3995    1.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -0.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452   -0.2943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1906    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.4560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1089   -1.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -0.8603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6840   -1.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.7830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6660    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    2.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.5370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1497   -1.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -0.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7575   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -0.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 12 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  5 25  2  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
 26 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30  4  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END


  Mrv2104 03192308002D          

 37 42  0  0  1  0            999 V2000
    5.3995    1.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -0.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452   -0.2943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1906    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.4560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1089   -1.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -0.8603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6840   -1.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.7830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6660    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    2.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.5370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1497   -1.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -0.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7575   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -0.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 12 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  5 25  2  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
 26 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30  4  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@]12CC[C@@]3(C)[C@](O)(CC[C@@]4(C)OC5=C(C[C@]34O1)C1=C(C(=O)O[C@H](C)[C@@H]1OC(C)=O)C(O)=C5Cl)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33ClO9/c1-12(2)25-9-7-23(5)26(36-25)11-15-16-17(22(31)33-13(3)20(16)34-14(4)29)19(30)18(28)21(15)35-24(26,6)8-10-27(23,32)37-25/h12-13,20,30,32H,7-11H2,1-6H3/t13-,20+,23-,24-,25-,26+,27+/m1/s1

> <INCHI_KEY>
SOMWHWHUALCEKF-VODPXTPHSA-N

> <FORMULA>
C27H33ClO9

> <MOLECULAR_WEIGHT>
537.0

> <EXACT_MASS>
536.1813103

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06795797054867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,6R,14R,17S,19R,22R)-11-chloro-10,17-dihydroxy-6,14,22-trimethyl-8-oxo-19-(propan-2-yl)-7,13,18,23-tetraoxahexacyclo[17.3.1.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,22}]tricosa-3(12),4(9),10-trien-5-yl acetate

> <JCHEM_LOGP>
5.157701441333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.515936151499996

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40050811524988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.109583967913603

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
130.7534

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,6R,14R,17S,19R,22R)-11-chloro-10,17-dihydroxy-19-isopropyl-6,14,22-trimethyl-8-oxo-7,13,18,23-tetraoxahexacyclo[17.3.1.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,22}]tricosa-3(12),4(9),10-trien-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-23         0                                  
HETATM    1  O   UNK     0      10.079   2.377   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.029   1.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.528   1.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.479   0.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.978   0.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.840  -0.217   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.178  -0.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.458  -0.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.356   0.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.578  -1.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.526  -2.779   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.427  -2.718   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.937  -2.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.429  -0.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.954  -3.571   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.330  -1.606   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.277  -3.157   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.984  -2.409   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.659   0.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.161   1.508   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.030  -1.354   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.796   1.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.243   2.899   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.994   2.606   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.527   2.289   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.577   3.415   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       5.126   4.888   0.000  0.00  0.00          Cl+0
HETATM   28  C   UNK     0       7.078   3.069   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.128   4.196   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.929  -1.002   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.879  -2.129   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.330  -3.602   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.831  -3.948   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.280  -4.728   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.430  -1.348   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.881  -2.821   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.480  -0.222   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21   22                                             
CONECT    8    7    9   10   16                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17   21                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17   18   19                                             
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   22                                                       
CONECT   21    7   12                                                       
CONECT   22    7   20   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25    5   24   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    3   29                                                  
CONECT   29   28                                                            
CONECT   30    4   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃ClO₉

Average Mass

537.0000 Da

Monoisotopic Mass

536.18131 Da

IUPAC Name

(1S,5R,6R,14R,17S,19R,22R)-11-chloro-10,17-dihydroxy-6,14,22-trimethyl-8-oxo-19-(propan-2-yl)-7,13,18,23-tetraoxahexacyclo[17.3.1.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,22}]tricosa-3(12),4(9),10-trien-5-yl acetate

Traditional Name

(1S,5R,6R,14R,17S,19R,22R)-11-chloro-10,17-dihydroxy-19-isopropyl-6,14,22-trimethyl-8-oxo-7,13,18,23-tetraoxahexacyclo[17.3.1.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,22}]tricosa-3(12),4(9),10-trien-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@]12CC[C@@]3(C)[C@](O)(CC[C@@]4(C)OC5=C(C[C@]34O1)C1=C(C(=O)O[C@H](C)[C@@H]1OC(C)=O)C(O)=C5Cl)O2

InChI Identifier

InChI=1S/C27H33ClO9/c1-12(2)25-9-7-23(5)26(36-25)11-15-16-17(22(31)33-13(3)20(16)34-14(4)29)19(30)18(28)21(15)35-24(26,6)8-10-27(23,32)37-25/h12-13,20,30,32H,7-11H2,1-6H3/t13-,20+,23-,24-,25-,26+,27+/m1/s1

InChI Key

SOMWHWHUALCEKF-VODPXTPHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	zhangjun49@126.com	Hebei University	Jun Zhang	2024-07-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	zhangjun49@126.com	Hebei University	Jun Zhang	2024-07-05	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	zhangjun49@126.com	Hebei University	Jun Zhang	2024-07-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	zhangjun49@126.com	Hebei University	Jun Zhang	2024-07-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	zhangjun49@126.com	Hebei University	Jun Zhang	2024-07-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	zhangjun49@126.com	Hebei University	Jun Zhang	2024-07-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	zhangjun49@126.com	Hebei University	Jun Zhang	2024-07-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	zhangjun49@126.com	Hebei University	Jun Zhang	2024-07-05	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talaromyces Talaromyces pinophilus		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Xanthene
Dibenzopyran
2-benzopyran
1-benzopyran
Isochromane
Benzopyran
Chromane
Ketal
Fatty acid ester
Dihydropyranone
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Hemiketal
Dicarboxylic acid or derivatives
Meta-dioxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen 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	5.16	ChemAxon
pKa (Strongest Acidic)	8.4	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	130.75 m³·mol⁻¹	ChemAxon
Polarizability	54.07 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Talarine F (NP0333557)

MOL for NP0333557 (Talarine F)

3D MOL for NP0333557 (Talarine F)

3D SDF for NP0333557 (Talarine F)

3D-SDF for NP0333557 (Talarine F)

PDB for NP0333557 (Talarine F)

3D PDB for NP0333557 (Talarine F)

SMILES for NP0333557 (Talarine F)

INCHI for NP0333557 (Talarine F)

Structure for NP0333557 (Talarine F)

3D Structure for NP0333557 (Talarine F)