KEGG   COMPOUND: C09675Help
Entry
C09675                      Compound                               

Name
Guaiazulene;
1,4-Dimethyl-7-isopropylazulene
Formula
C15H18
Exact mass
198.1409
Mol weight
198.3034
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Brite
Lipids [BR:br08002]
 PR  Prenol Lipids
  PR01 Isoprenoids
   PR0103 C15 isoprenoids (sesquiterpenes)
    PR010341 Guaiane sesquiterpenoids
     C09675  Guaiazulene
Phytochemical compounds [BR:br08003]
 Terpenoids
  Sesquiterpenoids (C15)
   Eudesmanes
    C09675  Guaiazulene
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01X OTHER OPHTHALMOLOGICALS
    S01XA Other ophthalmologicals
     S01XA01 Guaiazulen
      D01037  1,4-Dimethyl-7-isopropylazulene (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  26  Epidermides
   264  Analgesics, anti-itchings, astringents, anti-inflammatory agents
    2649  Others
     D01037  1,4-Dimethyl-7-isopropylazulene (JAN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for  urogenital organs and anus
  30 Hemorrhoid drugs for external use
   D01037  1,4-Dimethyl-7-isopropylazulene (JAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   1,4-Dimethyl-7-isopropylazulene
    D01037  1,4-Dimethyl-7-isopropylazulene (JAN)
   1,4-Dimethyl-7-isopropylazulene
    D01037  1,4-Dimethyl-7-isopropylazulene (JAN)
Phytochemicals used as drugs [BR:br08306]
 Terpenoids
  Sesquiterpenoids (C15)
   D01037  1,4-Dimethyl-7-isopropylazulene (JAN)
BRITE hierarchy
Other DBs
CAS: 
489-84-9
PubChem: 
ChEBI: 
ChEMBL: 
LIPIDMAPS: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        15
            1   C8y C    30.8700  -19.1800
            2   C8y C    30.0300  -18.0600
            3   C8y C    30.3800  -16.7300
            4   C8x C    31.6400  -16.1000
            5   C8x C    32.2700  -19.1800
            6   C8y C    32.8300  -16.7300
            7   C8x C    33.1100  -18.1300
            8   C8y C    29.1900  -15.9600
            9   C8x C    28.1400  -16.8700
            10  C8x C    28.6300  -18.0600
            11  C1a C    30.1700  -20.4400
            12  C1a C    29.1900  -14.5600
            13  C1c C    34.0200  -15.8900
            14  C1a C    35.2100  -16.5900
            15  C1a C    34.0200  -14.4900
BOND        16
            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    8  12 1
            14    6  13 1
            15   13  14 1
            16   13  15 1

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