NP-MRD: Showing NP-Card for triantaspirol C (NP0333602)

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Record Information

Version

2.0

Created at

2024-07-12 04:46:22 UTC

Updated at

2024-09-16 10:46:35 UTC

NP-MRD ID

NP0333602

Natural Product DOI

https://doi.org/10.57994/3081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triantaspirol C

Description

Triantaspirol C belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on triantaspirol C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03262307202D          

 38 44  0  0  1  0            999 V2000
    2.9857    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7837   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -0.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9873    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8188   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -1.6928    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 28 38  2  0  0  0  0
M  END


  Mrv2104 03262307202D          

 38 44  0  0  1  0            999 V2000
    2.9857    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7837   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -0.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9873    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8188   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -1.6928    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 28 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(O)C2=C1C(=O)[C@@](C)(OC1=CC=C(O)C3=C1[C@@H](O)CCC31OC3=CC=CC4=CC=CC(O1)=C34)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O8/c1-15-9-10-19(33)27-23(15)28(34)29(2,38-27)35-22-12-11-18(32)26-25(22)17(31)13-14-30(26)36-20-7-3-5-16-6-4-8-21(37-30)24(16)20/h3-12,17,31-33H,13-14H2,1-2H3/t17-,29-/m0/s1

> <INCHI_KEY>
HORFVIVVUHBHSJ-ADKRDUOOSA-N

> <FORMULA>
C30H24O8

> <MOLECULAR_WEIGHT>
512.514

> <EXACT_MASS>
512.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.32418392392475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaene-4,8-dioloxy]-7-hydroxy-2,4-dimethyl-2,3-dihydro-1-benzofuran-3-one

> <JCHEM_LOGP>
5.759991418999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.701504604997673

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.817790148420363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2292772341082006

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
136.8326

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaene-4,8-dioloxy]-7-hydroxy-2,4-dimethyl-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-23         0                                  
HETATM    1  O   UNK     0       5.573   2.606   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.810   1.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.633   0.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.870  -0.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.693  -2.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.930  -3.208   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.280  -2.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.043  -1.984   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.220  -0.454   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.397   1.076   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.160   1.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.747   1.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.570  -0.148   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.807  -1.066   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.157  -0.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.080   0.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.097   1.688   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.510   2.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.687   3.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.100   4.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.337   3.524   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.223   2.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.460   1.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.283  -0.148   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.519  -1.066   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.933  -0.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.176   0.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.394  -1.923   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.933  -1.939   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.952  -3.094   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.461  -4.554   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.462  -2.789   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.953  -1.330   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.934  -0.175   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.425   1.285   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.424  -0.479   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.188   0.439   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.476  -3.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10   14                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   11                                                       
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    4   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   37                                             
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   29   34   37                                                  
CONECT   37   36   26                                                       
CONECT   38   28                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₈

Average Mass

512.5140 Da

Monoisotopic Mass

512.14712 Da

IUPAC Name

(2S)-2-[(4S)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaene-4,8-dioloxy]-7-hydroxy-2,4-dimethyl-2,3-dihydro-1-benzofuran-3-one

Traditional Name

(2S)-2-[(4S)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaene-4,8-dioloxy]-7-hydroxy-2,4-dimethyl-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

CC1=CC=C(O)C2=C1C(=O)[C@@](C)(OC1=CC=C(O)C3=C1[C@@H](O)CCC31OC3=CC=CC4=CC=CC(O1)=C34)O2

InChI Identifier

InChI=1S/C30H24O8/c1-15-9-10-19(33)27-23(15)28(34)29(2,38-27)35-22-12-11-18(32)26-25(22)17(31)13-14-30(26)36-20-7-3-5-16-6-4-8-21(37-30)24(16)20/h3-12,17,31-33H,13-14H2,1-2H3/t17-,29-/m0/s1

InChI Key

HORFVIVVUHBHSJ-ADKRDUOOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Naphthalene
Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Ketal
Alpha-branched alpha,beta-unsaturated-ketone
3-furanone
Alpha,beta-unsaturated ketone
Enone
Dihydrofuran
Acryloyl-group
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	5.76	ChemAxon
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.83 m³·mol⁻¹	ChemAxon
Polarizability	51.32 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for triantaspirol C (NP0333602)

MOL for NP0333602 (triantaspirol C)

3D MOL for NP0333602 (triantaspirol C)

3D SDF for NP0333602 (triantaspirol C)

3D-SDF for NP0333602 (triantaspirol C)

PDB for NP0333602 (triantaspirol C)

3D PDB for NP0333602 (triantaspirol C)

SMILES for NP0333602 (triantaspirol C)

INCHI for NP0333602 (triantaspirol C)

Structure for NP0333602 (triantaspirol C)

3D Structure for NP0333602 (triantaspirol C)