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Showing NP-Card for Lucidenic acid D2 (NP0048506)

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Record Information
Version2.0
Created at2022-03-17 20:57:32 UTC
Updated at2022-03-17 20:57:32 UTC
NP-MRD IDNP0048506
Secondary Accession NumbersNone
Natural Product Identification
Common NameLucidenic acid D2
DescriptionCyclodehydroisolubimin belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Cyclodehydroisolubimin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Cyclodehydroisolubimin is found, on average, in the highest concentration within potato. Cyclodehydroisolubimin has also been detected, but not quantified in, alcoholic beverages. Lucidenic acid D2 is found in Ganoderma lucidum and Ganoderma sinense. This could make cyclodehydroisolubimin a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048506 (Lucidenic acid D2)


  Mrv0541 05061309082D          

 37 40  0  0  0  0            999 V2000
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31 17  2  0  0  0  0
 32 19  2  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 21  1  0  0  0  0
 36 24  2  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
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3D MOL for NP0048506 (Lucidenic acid D2)

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3D SDF for NP0048506 (Lucidenic acid D2)

  Mrv0541 05061309082D          

 37 40  0  0  0  0            999 V2000
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31 17  2  0  0  0  0
 32 19  2  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 21  1  0  0  0  0
 36 24  2  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)

> <INCHI_KEY>
LTJSBYAKDOGXLX-UHFFFAOYSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.6072

> <EXACT_MASS>
514.256668192

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90955558575892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.903498382333334

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.856771524262335

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9437229240774605

> <JCHEM_PKA_STRONGEST_BASIC>
-6.810002617316754

> <JCHEM_POLAR_SURFACE_AREA>
131.88

> <JCHEM_REFRACTIVITY>
133.35649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048506 (Lucidenic acid D2)
Download
PDB for NP0048506 (Lucidenic acid D2)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   7.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.718   3.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.334   7.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   1.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.180   1.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.811   9.179   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.824   1.819   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.189   4.461   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.373   6.011   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   14                                                       
CONECT    9    8   21                                                       
CONECT   10   11   19                                                       
CONECT   11   10   27                                                       
CONECT   12   16   20                                                       
CONECT   13   17   18                                                       
CONECT   14    1    8   16                                                  
CONECT   15    2   30   37                                                  
CONECT   16   12   14   28                                                  
CONECT   17   13   22   31                                                  
CONECT   18   13   26   27                                                  
CONECT   19   10   26   32                                                  
CONECT   20   12   29   33                                                  
CONECT   21    9   34   35                                                  
CONECT   22   17   23   29                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   28   37                                                  
CONECT   26    3    4   18   19                                             
CONECT   27    5   11   18   23                                             
CONECT   28    6   16   25   29                                             
CONECT   29    7   20   22   28                                             
CONECT   30   15                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   21                                                            
CONECT   36   24                                                            
CONECT   37   15   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Download
3D PDB for NP0048506 (Lucidenic acid D2)
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SMILES for NP0048506 (Lucidenic acid D2)
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O
Download
INCHI for NP0048506 (Lucidenic acid D2)
InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)
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View in JSmol
Synonyms
ValueSource
4,10-Epoxy-11-spirovetiven-2-oneHMDB
Sulfonium, dodecyldimethyl- iodideHMDB
12b-Acetoxy-3,7,11,15-tetraoxo-25,26,27-trisnorlanost-8-en-24-Oic acidHMDB
12b-Acetoxy-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-Oic acid, 9ciHMDB
Lucidenic acid DHMDB
4-[16-(Acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoateGenerator
Lucidenate D2Generator
Chemical FormulaC29H38O8
Average Mass514.6072 Da
Monoisotopic Mass514.25667 Da
IUPAC Name4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid
Traditional Name4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid
CAS Registry Number98665-16-8
SMILES
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O
InChI Identifier
InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)
InChI KeyLTJSBYAKDOGXLX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Ganoderma lucidumFungi
Ganoderma sinenseLOTUS Database
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
    • 

  • Oxepane
    • 

  • Tetrahydrofuran
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP3.31ALOGPS
logP3.9ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area131.88 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity133.36 m³·mol⁻¹ChemAxon
Polarizability54.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037038  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016020  
KNApSAcK IDC00021575  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14258974  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References