3,4,5-Trihydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid

Details

• Internal ID: 1e128c53-1493-40f9-aa1a-455b5007b270
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Hemiacetals
• IUPAC Name: 3,4,5-trihydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
• SMILES (Canonical): COC1(CC(=CC(=C1O)O)C(=O)O)O
• SMILES (Isomeric): COC1(CC(=CC(=C1O)O)C(=O)O)O
• InChI: InChI=1S/C8H10O6/c1-14-8(13)3-4(7(11)12)2-5(9)6(8)10/h2,9-10,13H,3H2,1H3,(H,11,12)
• InChI Key: DCZLJEMOSBOUDD-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₆
• Molecular Weight: 202.16 g/mol
• Exact Mass: 202.04773803 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -1.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.02%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.57%	94.08%
CHEMBL4208	P20618	Proteasome component C5	85.80%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.69%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.24%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.09%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.89%	86.33%

Plants that contains it

• Epilobium hirsutum

Cross-Links

• PubChem: 54690297
• LOTUS: LTS0211449
• wikiData: Q104976161