KEGG   COMPOUND: C09904Help
Entry
C09904                      Compound                               

Name
beta-Thujaplicin;
Hinokitiol;
4-Isopropyltropolone
Formula
C10H12O2
Exact mass
164.0837
Mol weight
164.2011
Structure
Mol fileKCF fileDB search
Remark
Same as: D04876
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Monoterpenoids (C10)
   Cyclic monoterpenes
    C09904  beta-Thujaplicin
Classification of Japanese OTC drugs [BR:br08313]
 Agents for integumentary system
  58 Ringworm drugs
   D04876  Hinokitiol
  60 Hair remedies (incl. hair growth, hair tonic, anti-dandruff, and antipruritic)
   D04876  Hinokitiol
 Agents for dental and stomatological use
  75 Toothache and pyorrhea remedies
   D04876  Hinokitiol
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Hinokitiol
    D04876  Hinokitiol
BRITE hierarchy
Other DBs
CAS: 499-44-5
PubChem: 12090
ChEBI: 10447
ChEMBL: CHEMBL48310
KNApSAcK: C00003062
3DMET: B03367
NIKKAJI: J6.176J
KCF data Show

ATOM        12
            1   C2y C    31.2170  -16.6548
            2   C2x C    30.3754  -15.5458
            3   C2y C    30.7104  -14.1898
            4   C5x C    31.9707  -13.6120
            5   C2x C    32.6220  -16.6800
            6   C2x C    33.2236  -14.2339
            7   C2x C    33.5099  -15.6019
            8   O5x O    31.9923  -12.2379
            9   C1c C    30.4979  -17.8501
            10  C1a C    31.1737  -19.0705
            11  C1a C    29.0744  -17.8244
            12  O1a O    29.6025  -13.2725
BOND        12
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     4   8 2
            9     1   9 1
            10    9  10 1
            11    9  11 1
            12    3  12 1

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