Np mrd loader

Showing NP-Card for Ganoderic acid Md (NP0335856)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 03:34:02 UTC
Updated at2024-09-11 03:34:03 UTC
NP-MRD IDNP0335856
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoderic acid Md
DescriptionGanoderic acid Md is also known as ganoderate MD. Ganoderic acid Md was first documented in 2024 (PMID: 38381759). Based on a literature review a small amount of articles have been published on Ganoderic acid Md.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335856 (Ganoderic acid Md)


  Mrv2104 05262306062D          

 42 45  0  0  0  0            999 V2000
   -1.6170   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -4.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 30 25  2  0  0  0  0
 30 27  1  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33  7  1  0  0  0  0
 33 16  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 34 17  1  0  0  0  0
 34 24  1  0  0  0  0
 35  9  1  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 22  2  0  0  0  0
 37 23  2  0  0  0  0
 38 31  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 41 22  1  0  0  0  0
 41 26  1  0  0  0  0
 42 23  1  0  0  0  0
 42 29  1  0  0  0  0
M  END
Download

3D MOL for NP0335856 (Ganoderic acid Md)

Download
3D SDF for NP0335856 (Ganoderic acid Md)

  Mrv2104 05262306062D          

 42 45  0  0  0  0            999 V2000
   -1.6170   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -4.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 30 25  2  0  0  0  0
 30 27  1  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33  7  1  0  0  0  0
 33 16  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 34 17  1  0  0  0  0
 34 24  1  0  0  0  0
 35  9  1  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 22  2  0  0  0  0
 37 23  2  0  0  0  0
 38 31  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 41 22  1  0  0  0  0
 41 26  1  0  0  0  0
 42 23  1  0  0  0  0
 42 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11-

> <INCHI_KEY>
UBGHTOOEMRLEGM-JAIQZWGSNA-N

> <FORMULA>
C35H54O7

> <MOLECULAR_WEIGHT>
586.81

> <EXACT_MASS>
586.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.02659786980004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-5-(acetyloxy)-6-[7-(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
5.884166580333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.370669060172548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.15100323142809

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
162.42409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-(acetyloxy)-6-[7-(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335856 (Ganoderic acid Md)
Download
PDB for NP0335856 (Ganoderic acid Md)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.018  -5.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.128  -2.921   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.068   0.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.987   1.687   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.183  -1.705   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.552   0.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.913  -6.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.763  -0.279   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.559   1.865   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.613  -7.200   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.858  -8.205   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.343  -1.916   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   32                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   35                                                            
CONECT   10   40                                                            
CONECT   11   12   20                                                       
CONECT   12   11   26                                                       
CONECT   13   18   24                                                       
CONECT   14   17   25                                                       
CONECT   15   16   29                                                       
CONECT   16   15   33                                                       
CONECT   17   14   34                                                       
CONECT   18   13   35                                                       
CONECT   19   27   28                                                       
CONECT   20    1   11   31                                                  
CONECT   21    2   24   26                                                  
CONECT   22    3   36   41                                                  
CONECT   23    4   37   42                                                  
CONECT   24   13   21   34                                                  
CONECT   25   14   30   33                                                  
CONECT   26   12   21   41                                                  
CONECT   27   19   30   40                                                  
CONECT   28   19   32   33                                                  
CONECT   29   15   32   42                                                  
CONECT   30   25   27   35                                                  
CONECT   31   20   38   39                                                  
CONECT   32    5    6   28   29                                             
CONECT   33    7   16   25   28                                             
CONECT   34    8   17   24   35                                             
CONECT   35    9   18   30   34                                             
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   31                                                            
CONECT   39   31                                                            
CONECT   40   10   27                                                       
CONECT   41   22   26                                                       
CONECT   42   23   29                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

Download
3D PDB for NP0335856 (Ganoderic acid Md)
Download
SMILES for NP0335856 (Ganoderic acid Md)
COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O
Download
INCHI for NP0335856 (Ganoderic acid Md)
InChI=1/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11-
Download
View in JSmol
Synonyms
ValueSource
Ganoderate MDGenerator
Chemical FormulaC35H54O7
Average Mass586.8100 Da
Monoisotopic Mass586.38695 Da
IUPAC Name(2Z)-5-(acetyloxy)-6-[7-(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
Traditional Name(2Z)-5-(acetyloxy)-6-[7-(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O
InChI Identifier
InChI=1/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11-
InChI KeyUBGHTOOEMRLEGM-JAIQZWGSNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP5.88ChemAxon
pKa (Strongest Acidic)4.37ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity162.42 m³·mol⁻¹ChemAxon
Polarizability68.03 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Chienwichai P, Tipthara P, Tarning J, Limpanont Y, Chusongsang P, Chusongsang Y, Kiangkoo N, Adisakwattana P, Reamtong O: Identification of trans-genus biomarkers for early diagnosis of intestinal schistosomiasis and progression of gut pathology in a mouse model using metabolomics. PLoS Negl Trop Dis. 2024 Feb 21;18(2):e0011966. doi:  10.1371/journal.pntd.0011966. eCollection 2024 Feb. [PubMed:38381759  ]