Np mrd loader

Showing NP-Card for 1β-hydroxytaxusin (NP0341908)

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Record Information
Version2.0
Created at2024-10-21 18:46:46 UTC
Updated at2024-10-21 20:00:30 UTC
NP-MRD IDNP0341908
Natural Product DOIhttps://doi.org/10.57994/3396
Secondary Accession NumbersNone
Natural Product Identification
Common Name1β-hydroxytaxusin
Description1β-Hydroxytaxusin belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. Based on a literature review very few articles have been published on 1β-hydroxytaxusin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0341908 (1β-hydroxytaxusin)


  Mrv2104 01182318582D          

 38 40  0  0  1  0            999 V2000
    3.6521    2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6061    2.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    3.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    3.0700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2959    3.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3202    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6414    0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    1.1290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1034    0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    3.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6907    3.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    4.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    4.0734    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24  3  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 16 29  1  6  0  0  0
 16 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 30 38  2  0  0  0  0
M  END
Download

3D MOL for NP0341908 (1β-hydroxytaxusin)

Download
3D SDF for NP0341908 (1β-hydroxytaxusin)

  Mrv2104 01182318582D          

 38 40  0  0  1  0            999 V2000
    3.6521    2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6061    2.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    3.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    3.0700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2959    3.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3202    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6414    0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    1.1290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1034    0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    3.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6907    3.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    4.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    4.0734    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24  3  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 16 29  1  6  0  0  0
 16 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 30 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@]3(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)CC[C@H](OC(C)=O)C2=C)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O9/c1-14-20-12-28(33)13-22(35-17(4)30)15(2)23(26(28,7)8)24(36-18(5)31)25(37-19(6)32)27(20,9)11-10-21(14)34-16(3)29/h20-22,24-25,33H,1,10-13H2,2-9H3/t20-,21+,22+,24-,25+,27-,28+/m1/s1

> <INCHI_KEY>
VCALWQZFPZDNEY-MIKNCLLVSA-N

> <FORMULA>
C28H40O9

> <MOLECULAR_WEIGHT>
520.619

> <EXACT_MASS>
520.267232868

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.2690308865902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,8R,9R,10R,13S)-5,9,10-tris(acetyloxy)-1-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-13-yl acetate

> <JCHEM_LOGP>
1.6961268293333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.184470292655245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.155512693992596

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000004

> <JCHEM_REFRACTIVITY>
132.00240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,8R,9R,10R,13S)-5,9,10-tris(acetyloxy)-1-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0341908 (1β-hydroxytaxusin)
Download
PDB for NP0341908 (1β-hydroxytaxusin)
HEADER    PROTEIN                                 18-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JAN-23         0                                  
HETATM    1  C   UNK     0       6.817   4.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.277   4.345   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.681   3.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.273   3.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.309   2.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.830   4.924   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.331   5.265   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.377   4.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.879   4.475   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.922   2.663   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.681   6.036   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.171   3.273   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.062   5.731   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.019   7.270   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.438   5.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.079   5.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.794   3.573   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.331   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.712   2.295   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.931   0.968   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.689  -0.372   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.229  -0.386   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.907  -1.699   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.308   2.108   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.660   0.608   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.134   0.163   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.257   1.217   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.485  -1.337   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       5.192   6.623   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       3.911   6.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.457   5.580   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.289   6.584   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.574   8.097   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.406   9.101   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.028   8.607   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.172   4.067   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.341   3.063   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.196   7.604   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   13                                             
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   13                                                       
CONECT   12    2                                                            
CONECT   13    2   11   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   29   30                                             
CONECT   17   16   18   19   37                                             
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   16                                                            
CONECT   30   16   31   38                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   17                                                       
CONECT   38   30                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

Download
3D PDB for NP0341908 (1β-hydroxytaxusin)
Download
SMILES for NP0341908 (1β-hydroxytaxusin)
[H][C@]12C[C@]3(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)CC[C@H](OC(C)=O)C2=C)C3(C)C
Download
INCHI for NP0341908 (1β-hydroxytaxusin)
InChI=1S/C28H40O9/c1-14-20-12-28(33)13-22(35-17(4)30)15(2)23(26(28,7)8)24(36-18(5)31)25(37-19(6)32)27(20,9)11-10-21(14)34-16(3)29/h20-22,24-25,33H,1,10-13H2,2-9H3/t20-,21+,22+,24-,25+,27-,28+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H40O9
Average Mass520.6190 Da
Monoisotopic Mass520.26723 Da
IUPAC Name(1S,3R,5S,8R,9R,10R,13S)-5,9,10-tris(acetyloxy)-1-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-13-yl acetate
Traditional Name(1S,3R,5S,8R,9R,10R,13S)-5,9,10-tris(acetyloxy)-1-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-13-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@]3(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)CC[C@H](OC(C)=O)C2=C)C3(C)C
InChI Identifier
InChI=1S/C28H40O9/c1-14-20-12-28(33)13-22(35-17(4)30)15(2)23(26(28,7)8)24(36-18(5)31)25(37-19(6)32)27(20,9)11-10-21(14)34-16(3)29/h20-22,24-25,33H,1,10-13H2,2-9H3/t20-,21+,22+,24-,25+,27-,28+/m1/s1
InChI KeyVCALWQZFPZDNEY-MIKNCLLVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]StanfordJack Liu2024-10-21View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]StanfordJack Liu2024-10-21View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)[email protected]StanfordJack Liu2024-10-21View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]StanfordJack Liu2024-10-21View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]StanfordJack Liu2024-10-21View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)[email protected]StanfordJack Liu2024-10-21View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentTaxanes and derivatives  
Alternative Parents
Substituents
  • Taxane diterpenoid
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Fatty alcohol ester
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.7ChemAxon
pKa (Strongest Acidic)14.18ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area125.43 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132 m³·mol⁻¹ChemAxon
Polarizability54.27 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11455180  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References