Np mrd loader

Showing NP-Card for Sanguisorbin B (NP0334998)

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Record Information
Version2.0
Created at2024-09-10 23:25:33 UTC
Updated at2024-09-10 23:25:33 UTC
NP-MRD IDNP0334998
Secondary Accession NumbersNone
Natural Product Identification
Common NameSanguisorbin B
Description Sanguisorbin B was first documented in 2022 (PMID: 35495720). Based on a literature review very few articles have been published on Sanguisorbin B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334998 (Sanguisorbin B)


  Mrv2104 05262301572D          

 42 47  0  0  0  0            999 V2000
   -0.0006   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  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
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
Download

3D MOL for NP0334998 (Sanguisorbin B)

Download
3D SDF for NP0334998 (Sanguisorbin B)

  Mrv2104 05262301572D          

 42 47  0  0  0  0            999 V2000
   -0.0006   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  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
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C35H56O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)

> <INCHI_KEY>
GZQIINDHMUJEAM-UHFFFAOYNA-N

> <FORMULA>
C35H56O7

> <MOLECULAR_WEIGHT>
588.826

> <EXACT_MASS>
588.402604143

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.27339253531433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
5.4413047059999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.246264984237417

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125408963025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580623666827

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
160.14880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334998 (Sanguisorbin B)
Download
PDB for NP0334998 (Sanguisorbin B)
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      -0.001  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.333  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.668  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.666  -1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.670   5.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.670   3.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   2.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.667   0.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.667  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.332  -1.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.000  -0.951   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.998  -2.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.000   3.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   2.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000   0.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.666   1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.331   0.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.331  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.001  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.001  -0.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.333  -0.951   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.668  -1.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.668  -3.261   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.003  -4.031   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.337  -3.261   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.670  -4.031   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.004  -3.261   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.004  -1.721   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.337  -0.951   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.670   0.589   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.670  -0.951   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -1.721   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.003  -0.951   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.329  -5.209   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.336  -4.031   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.348  -5.209   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.337   0.589   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -0.181   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -1.721   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.435  -3.056   0.000  0.00  0.00           C+0
CONECT    1    2   21   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   42                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   40                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   30   32   34                                                  
CONECT   34   27   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    1   25   36   38                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40    9   39   41                                                  
CONECT   41   40                                                            
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

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3D PDB for NP0334998 (Sanguisorbin B)
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SMILES for NP0334998 (Sanguisorbin B)
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
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INCHI for NP0334998 (Sanguisorbin B)
InChI=1/C35H56O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)
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SynonymsNot Available
Chemical FormulaC35H56O7
Average Mass588.8260 Da
Monoisotopic Mass588.40260 Da
IUPAC Name1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
InChI Identifier
InChI=1/C35H56O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)
InChI KeyGZQIINDHMUJEAM-UHFFFAOYNA-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
logP5.44ChemAxon
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity160.15 m³·mol⁻¹ChemAxon
Polarizability68.27 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
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. Liu X, Sha Y, Lv W, Cao G, Guo X, Pu X, Wang J, Li S, Hu J, Luo Y: Multi-Omics Reveals That the Rumen Transcriptome, Microbiome, and Its Metabolome Co-regulate Cold Season Adaptability of Tibetan Sheep. Front Microbiol. 2022 Apr 13;13:859601. doi: 10.3389/fmicb.2022.859601.  eCollection 2022. [PubMed:35495720  ]