KEGG   DRUG: Sodium gualenate
Entry
D02075                      Drug                                   

Name
Sodium gualenate (INN);
Sodium guaiazulenesulfonate;
Azunol ST (TN)
Formula
C15H17O3S. Na
Exact mass
300.0796
Mol weight
300.3484
Structure
Simcomp
Class
Gastrointestinal agent
 DG01975  Agents for peptic ulcer
Remark
Therapeutic category: 2260
ATC code: S01XA01
Chemical structure group: DG01149
Product (DG01149): D01037<JP> D02075<JP> D02706<JP>
Efficacy
Anti-inflammatory
Interaction
Structure map
map07038  Antiulcer drugs
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01X OTHER OPHTHALMOLOGICALS
    S01XA Other ophthalmologicals
     S01XA01 Guaiazulen
      D02075  Sodium gualenate (INN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  22  Respiratory organ agents
   226  Gargles
    2260  Gargles
     D02075  Sodium gualenate (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Sodium gualenate
    D02075  Sodium gualenate (INN)
Other DBs
CAS: 6223-35-4
PubChem: 7849137
ChEMBL: CHEMBL1837010
LigandBox: D02075
NIKKAJI: J126.284J
LinkDB
KCF data

ATOM        20
            1   C8y C    16.4443  -13.3952
            2   C8y C    15.5908  -12.2573
            3   C8y C    15.9464  -10.9059
            4   C8x C    17.2267  -10.2658
            5   C8x C    17.8668  -13.3952
            6   C8y C    18.4358  -10.9059
            7   C8x C    18.7202  -12.3285
            8   C8y C    14.7710  -10.1502
            9   C8x C    13.6890  -11.0344
            10  C8y C    14.1956  -12.2656
            11  C1a C    15.7422  -14.6114
            12  S4a S    13.4433  -13.3964
            13  O1d O    12.7412  -14.6125 #-
            14  O1d O    12.2722  -12.6702
            15  O1d O    14.6587  -14.1502
            16  C1a C    14.7598   -8.7251
            17  C1c C    19.5685  -10.0615
            18  C1a C    20.7650  -10.7831
            19  C1a C    19.5937   -8.6516
            20  Z   Na   10.6474  -14.5490 #+
BOND        20
            1     3   4 2
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    1  11 1
            13   10  12 1
            14   12  13 1
            15   12  14 2
            16   12  15 2
            17    8  16 1
            18    6  17 1
            19   17  18 1
            20   17  19 1

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KEGG   DRUG: Sodium gualenate hydrate
Entry
D02706                      Drug                                   

Name
Sodium gualenate hydrate (JAN);
Azulene sulfonate sodium hydrate;
Sodium guaiazulene sulfonate;
Azunol (TN)
Formula
C15H17O3S. Na. H2O
Exact mass
318.0902
Mol weight
318.3637
Structure
Simcomp
Class
Gastrointestinal agent
 DG01975  Agents for peptic ulcer
  DG02008  Gastric mucosal protectant
 DG02008  Gastric mucosal protectant
Remark
Therapeutic category: 1319 2260 2323 2399
ATC code: S01XA01
Chemical structure group: DG01149
Product (DG01149): D01037<JP> D02075<JP> D02706<JP>
Product (mixture): D04344<JP> D04363<JP>
Efficacy
Anti-inflammatory, Anti-ulcerative
Interaction
Structure map
map07038  Antiulcer drugs
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01X OTHER OPHTHALMOLOGICALS
    S01XA Other ophthalmologicals
     S01XA01 Guaiazulen
      D02706  Sodium gualenate hydrate (JAN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  13  Agents affecting sensory organs
   131  Ophthalmic agents
    1319  Others
     D02706  Sodium gualenate hydrate (JAN)
 2  Agents affecting individual organs
  22  Respiratory organ agents
   226  Gargles
    2260  Gargles
     D02706  Sodium gualenate hydrate (JAN)
  23  Digestive organ agents
   232  Peptic ulcer agents
    2323  Azulenes
     D02706  Sodium gualenate hydrate (JAN)
   239  Miscellaneous
    2399  Others
     D02706  Sodium gualenate hydrate (JAN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for digestive organs
  10 Antacids
   D02706  Sodium gualenate hydrate (JAN)
 Agents for respiratory organs
  27 Gargles
   D02706  Sodium gualenate hydrate (JAN)
 Agents for ophthalmologic use
  62 General eye drops
   D02706  Sodium gualenate hydrate (JAN)
 Agents for dental and stomatological use
  73 Stomatologic and laryngologic remedies (incl. toche without claims for cough and phlegm)
   D02706  Sodium gualenate hydrate (JAN)
  74 Stomatitis remedies
   D02706  Sodium gualenate hydrate (JAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Sodium gualenate hydrate
    D02706  Sodium gualenate hydrate (JAN)
   Sodium gualenate
    D02706  Sodium gualenate hydrate (JAN)
Other DBs
CAS: 116277-75-9
PubChem: 17396873
LigandBox: D02706
LinkDB
KCF data

ATOM        21
            1   O0  O    38.3810  -18.1981
            2   C8y C    31.5642  -18.9251
            3   C8y C    30.7107  -17.7872
            4   C8y C    31.0663  -16.4358
            5   C8x C    32.3466  -15.7957
            6   C8x C    32.9867  -18.9251
            7   C8y C    33.5557  -16.4358
            8   C8x C    33.8401  -17.8584
            9   C8y C    29.8909  -15.6801
            10  C8x C    28.8089  -16.5643
            11  C8y C    29.3155  -17.7955
            12  C1a C    30.8621  -20.1413
            13  S4a S    28.5632  -18.9263
            14  O1d O    27.8611  -20.1424 #-
            15  O1d O    27.3921  -18.2001
            16  O1d O    29.7786  -19.6801
            17  C1a C    29.8797  -14.2551
            18  C1c C    34.6884  -15.5914
            19  C1a C    35.8849  -16.3130
            20  C1a C    34.7136  -14.1816
            21  Z   Na   25.7673  -20.0789 #+
BOND        20
            1     4   5 2
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 2
            8     4   9 1
            9     9  10 2
            10   10  11 1
            11    3  11 2
            12    2  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 2
            17    9  17 1
            18    7  18 1
            19   18  19 1
            20   18  20 1

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