Thiophanic acid

Details

• Internal ID: ecf90540-1def-47f8-8934-a2f2657c3bae
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 2,4,5,7-tetrachloro-1,3,6-trihydroxy-8-methylxanthen-9-one
• InChI: InChI=1S/C14H6Cl4O5/c1-2-3-9(19)4-10(20)6(16)12(22)8(18)14(4)23-13(3)7(17)11(21)5(2)15/h20-22H,1H3
• InChI Key: MYBIAUJNAXMGTF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₆Cl₄O₅
• Molecular Weight: 396.00 g/mol
• Exact Mass: 395.893984 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.99
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 7584-33-0
• NSC295144
• DTXSID60315526
• CHEBI:144240
• NSC-295144
• 2,4,5,7-Tetrachloro-1,3,6-trihydroxy-8-methyl-9H-xanthen-9-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	-	0.5266	52.66%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5458	54.58%
OATP2B1 inhibitior	-	0.7114	71.14%
OATP1B1 inhibitior	+	0.7845	78.45%
OATP1B3 inhibitior	+	0.9093	90.93%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7812	78.12%
P-glycoprotein inhibitior	-	0.8581	85.81%
P-glycoprotein substrate	-	0.9556	95.56%
CYP3A4 substrate	-	0.5055	50.55%
CYP2C9 substrate	-	0.6117	61.17%
CYP2D6 substrate	-	0.8628	86.28%
CYP3A4 inhibition	+	0.7700	77.00%
CYP2C9 inhibition	+	0.7752	77.52%
CYP2C19 inhibition	+	0.5058	50.58%
CYP2D6 inhibition	-	0.7682	76.82%
CYP1A2 inhibition	+	0.9321	93.21%
CYP2C8 inhibition	-	0.8378	83.78%
CYP inhibitory promiscuity	+	0.7970	79.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8180	81.80%
Carcinogenicity (trinary)	Non-required	0.5001	50.01%
Eye corrosion	-	0.9770	97.70%
Eye irritation	+	0.7840	78.40%
Skin irritation	+	0.5165	51.65%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6130	61.30%
Micronuclear	+	0.8148	81.48%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.7378	73.78%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4831	48.31%
Acute Oral Toxicity (c)	II	0.3411	34.11%
Estrogen receptor binding	+	0.7930	79.30%
Androgen receptor binding	-	0.6178	61.78%
Thyroid receptor binding	+	0.5721	57.21%
Glucocorticoid receptor binding	+	0.8683	86.83%
Aromatase binding	+	0.5210	52.10%
PPAR gamma	+	0.8412	84.12%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9690	96.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.32%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.11%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.32%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.27%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	82.41%	91.79%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.17%	94.42%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.01%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 325789
• LOTUS: LTS0211880
• wikiData: Q82068725