KEGG   COMPOUND: C01864Help
Entry
C01864                      Compound                               

Name
Xanthotoxin;
Methoxsalen;
O-Methylxanthotoxol;
8-Methoxypsoralen;
8-Methoxyfuranocoumarin
Formula
C12H8O4
Exact mass
216.0423
Mol weight
216.1895
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: D00139
Reaction
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Coumarins
   Furanocoumarins
    C01864  Xanthotoxin
Carcinogens [BR:br08008]
 Group 1: Carcinogenic to humans
  Compounds
   C01864  Methoxsalen (plus ultraviolet A radiation)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D05 ANTIPSORIATICS
   D05A ANTIPSORIATICS FOR TOPICAL USE
    D05AD Psoralens for topical use
     D05AD02 Methoxsalen
      D00139  Methoxsalen (JP17/USP)
   D05B ANTIPSORIATICS FOR SYSTEMIC USE
    D05BA Psoralens for systemic use
     D05BA02 Methoxsalen
      D00139  Methoxsalen (JP17/USP)
USP drug classification [BR:br08302]
 Dermatological Agents
  Methoxsalen
   D00139  Methoxsalen (JP17/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  26  Epidermides
   269  Miscellaneous
    2699  Others
     D00139  Methoxsalen (JP17/USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00139  Methoxsalen
BRITE hierarchy
Other DBs
CAS: 298-81-7
PubChem: 4978
ChEBI: 18358
ChEMBL: CHEMBL416
KNApSAcK: C00000576
PDB-CCD: 8MO[PDBj]
3DMET: B00362
NIKKAJI: J2.983A
KCF data Show

ATOM        16
            1   C8y C    24.7100  -21.4900
            2   C8x C    24.7100  -22.8900
            3   C8x C    25.9000  -23.5900
            4   C8y C    27.1600  -22.8900
            5   C8y C    27.1600  -21.4900
            6   O7x O    25.9000  -20.7900
            7   C8x C    28.3500  -23.5900
            8   C8y C    29.5400  -22.8900
            9   C8y C    29.5400  -21.4900
            10  C8y C    28.3500  -20.7900
            11  C8x C    30.8700  -23.3100
            12  C8x C    31.7100  -22.1900
            13  O2x O    30.8700  -21.0700
            14  O6a O    23.5200  -20.7900
            15  O2a O    28.3500  -19.3900
            16  C1a C    29.5400  -18.6900
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    1  14 2
            17   10  15 1
            18   15  16 1

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