Np mrd loader

Showing NP-Card for 22-Angeloylbarringtogenol C (NP0336412)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:09:05 UTC
Updated at2024-09-11 06:09:05 UTC
NP-MRD IDNP0336412
Secondary Accession NumbersNone
Natural Product Identification
Common Name22-Angeloylbarringtogenol C
Description 22-Angeloylbarringtogenol C was first documented in 2021 (PMID: 34384375). Based on a literature review very few articles have been published on 22-Angeloylbarringtogenol C.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336412 (22-Angeloylbarringtogenol C)


  Mrv2104 05262308412D          

 41 45  0  0  0  0            999 V2000
    0.3141    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    0.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -2.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  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 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
Download

3D MOL for NP0336412 (22-Angeloylbarringtogenol C)

Download
3D SDF for NP0336412 (22-Angeloylbarringtogenol C)

  Mrv2104 05262308412D          

 41 45  0  0  0  0            999 V2000
    0.3141    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    0.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -2.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  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 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-

> <INCHI_KEY>
UBLRZFCEDOUFPK-JMIUGGIZNA-N

> <FORMULA>
C35H56O6

> <MOLECULAR_WEIGHT>
572.827

> <EXACT_MASS>
572.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
66.61895633085051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
4.954688631333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.441696917635033

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63027163336671

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351214649564596

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
161.75030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336412 (22-Angeloylbarringtogenol C)
Download
PDB for NP0336412 (22-Angeloylbarringtogenol C)
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       0.586   2.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.586   1.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.747   0.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.081   1.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.415   0.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.415  -0.939   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.081  -1.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.747  -2.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.747  -0.939   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.586  -1.709   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.920  -0.939   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.814  -2.149   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.859  -1.598   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.254  -0.169   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.920   0.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.254   1.371   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.587   0.601   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.254   2.911   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.587   3.681   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.081  -3.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.415  -4.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.748  -3.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.748  -1.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.224  -0.244   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   5.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.920   3.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.643   5.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.082  -0.939   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.416  -1.709   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.416  -3.249   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.749  -4.019   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.359  -5.378   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.082  -4.019   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.805  -5.378   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.921   1.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.255   0.601   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.921   2.911   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.589   1.371   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.255  -0.939   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.589   2.911   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.455  -3.115   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    9   20   41                                             
CONECT    8    9                                                            
CONECT    9    3    7    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15    2   11   14   16                                             
CONECT   16   15   17   18                                                  
CONECT   17   16   35                                                       
CONECT   18   16   19   26                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23    6   22   24   28                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    1   18   25   27                                             
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   22   30   32   34                                             
CONECT   34   33                                                            
CONECT   35   17   36   37                                                  
CONECT   36   35   38   39                                                  
CONECT   37   35                                                            
CONECT   38   36   40                                                       
CONECT   39   36                                                            
CONECT   40   38                                                            
CONECT   41    7                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

Download
3D PDB for NP0336412 (22-Angeloylbarringtogenol C)
Download
SMILES for NP0336412 (22-Angeloylbarringtogenol C)
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO
Download
INCHI for NP0336412 (22-Angeloylbarringtogenol C)
InChI=1/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC35H56O6
Average Mass572.8270 Da
Monoisotopic Mass572.40769 Da
IUPAC Name3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate
Traditional Name3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO
InChI Identifier
InChI=1/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-
InChI KeyUBLRZFCEDOUFPK-JMIUGGIZNA-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
logP4.95ChemAxon
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity161.75 m³·mol⁻¹ChemAxon
Polarizability66.62 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Xi J, Ding D, Zhu H, Wang R, Su F, Wu W, Xiao Z, Liang X, Zhao Q, Hong Z, Fu H, Xiao Q: Disturbed microbial ecology in Alzheimer's disease: evidence from the gut microbiota and fecal metabolome. BMC Microbiol. 2021 Aug 12;21(1):226. doi: 10.1186/s12866-021-02286-z. [PubMed:34384375  ]