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Showing NP-Card for 10',11'-Epiabsinthin (NP0064045)

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Record Information
Version2.0
Created at2022-04-28 08:20:28 UTC
Updated at2022-04-28 08:20:28 UTC
NP-MRD IDNP0064045
Secondary Accession NumbersNone
Natural Product Identification
Common Name10',11'-Epiabsinthin
Description(1S,2R,5S,8R,9S,12R,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0¹,¹⁶.0²,¹⁴.0⁴,¹³.0⁵,⁹.0²⁰,²⁴]Hexacosa-3,25-diene-7,22-dione belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 10',11'-Epiabsinthin is found in Artemisia sieversiana . Based on a literature review very few articles have been published on (1S,2R,5S,8R,9S,12R,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0¹,¹⁶.0²,¹⁴.0⁴,¹³.0⁵,⁹.0²⁰,²⁴]Hexacosa-3,25-diene-7,22-dione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0064045 (10',11'-Epiabsinthin)


  Mrv1652304282210202D          

 36 42  0  0  1  0            999 V2000
    4.2472    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    1.3003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8919    0.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0670    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.2302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6729    1.0820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5636    1.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7608    2.1328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5100    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.4473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2899    0.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1123   -0.1773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6314   -0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4564   -0.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9660   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3997    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -1.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0532   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -2.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -1.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697   -0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8806    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  4  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  6  0  0  0
 23 27  1  6  0  0  0
 15 28  1  1  0  0  0
 28 29  2  0  0  0  0
 13 29  1  6  0  0  0
 28 30  1  0  0  0  0
  5 31  1  0  0  0  0
  3 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
Download

3D MOL for NP0064045 (10',11'-Epiabsinthin)

Download
3D SDF for NP0064045 (10',11'-Epiabsinthin)

  Mrv1652304282210202D          

 36 42  0  0  1  0            999 V2000
    4.2472    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    1.3003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8919    0.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0670    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.2302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6729    1.0820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5636    1.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7608    2.1328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5100    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.4473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2899    0.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1123   -0.1773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6314   -0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4564   -0.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9660   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3997    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -1.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0532   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -2.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -1.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697   -0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8806    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  4  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  6  0  0  0
 23 27  1  6  0  0  0
 15 28  1  1  0  0  0
 28 29  2  0  0  0  0
 13 29  1  6  0  0  0
 28 30  1  0  0  0  0
  5 31  1  0  0  0  0
  3 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0064045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2CC[C@@](C)(O)[C@@H]3[C@H]4[C@H]5C=C(C)[C@]6([C@H]7OC(=O)[C@@H](C)[C@@H]7CC[C@](C)(O)[C@H]56)[C@H]4C(C)=C3[C@H]2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14+,16+,17+,18-,20+,21+,22+,23+,24+,25+,28-,29+,30+/m1/s1

> <INCHI_KEY>
PZHWYURJZAPXAN-SOFKIBDSSA-N

> <FORMULA>
C30H40O6

> <MOLECULAR_WEIGHT>
496.644

> <EXACT_MASS>
496.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88103314035064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,8R,9S,12R,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.383838436333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021445069423457

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41873708920738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9139101124541504

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
133.98209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,8R,9S,12R,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0064045 (10',11'-Epiabsinthin)
Download
PDB for NP0064045 (10',11'-Epiabsinthin)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.928   3.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.245   2.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.265   1.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.725   1.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.855  -0.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.378   0.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.123   2.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.785   2.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.153   3.981   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.552   4.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.650   4.316   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.540   5.394   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.980   2.702   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.408   1.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.076  -0.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.045  -1.528   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.585  -1.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.536  -0.305   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.183   1.193   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.790   1.851   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.479   3.229   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.081   3.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.072  -2.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.833  -3.892   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.844  -5.432   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.580  -2.996   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.540  -3.443   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.711   0.355   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.668   1.895   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.588  -0.471   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.372  -1.456   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.091  -0.060   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.583   0.325   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.770  -0.656   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.678   1.862   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.977   2.688   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7   14   29                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14    6   16   28                                             
CONECT   16   15   17   26                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   16                                                       
CONECT   27   23                                                            
CONECT   28   15   29   30                                                  
CONECT   29   28   13                                                       
CONECT   30   28                                                            
CONECT   31    5                                                            
CONECT   32    3   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    2   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

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3D PDB for NP0064045 (10',11'-Epiabsinthin)
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SMILES for NP0064045 (10',11'-Epiabsinthin)
C[C@@H]1[C@@H]2CC[C@@](C)(O)[C@@H]3[C@H]4[C@H]5C=C(C)[C@]6([C@H]7OC(=O)[C@@H](C)[C@@H]7CC[C@](C)(O)[C@H]56)[C@H]4C(C)=C3[C@H]2OC1=O
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INCHI for NP0064045 (10',11'-Epiabsinthin)
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14+,16+,17+,18-,20+,21+,22+,23+,24+,25+,28-,29+,30+/m1/s1
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SynonymsNot Available
Chemical FormulaC30H40O6
Average Mass496.6440 Da
Monoisotopic Mass496.28249 Da
IUPAC Name(1S,2R,5S,8R,9S,12R,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione
Traditional Name(1S,2R,5S,8R,9S,12R,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione
CAS Registry NumberNot Available
SMILES
C[C@@H]1[C@@H]2CC[C@@](C)(O)[C@@H]3[C@H]4[C@H]5C=C(C)[C@]6([C@H]7OC(=O)[C@@H](C)[C@@H]7CC[C@](C)(O)[C@H]56)[C@H]4C(C)=C3[C@H]2OC1=O
InChI Identifier
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14+,16+,17+,18-,20+,21+,22+,23+,24+,25+,28-,29+,30+/m1/s1
InChI KeyPZHWYURJZAPXAN-SOFKIBDSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia sieversianaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesterterpenoids  
Direct ParentSesterterpenoids  
Alternative Parents
Substituents
  • Sesterterpenoid
    • 

  • Gamma butyrolactone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP3.38ALOGPS
logP2.38ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.42ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity133.98 m³·mol⁻¹ChemAxon
Polarizability36.88 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound162922513  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available