Thiomelin

Details

• Internal ID: 47031d9e-24fc-4fe6-8f5d-0138725e1d47
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 2,4-dichloro-1,8-dihydroxy-5-methoxy-6-methylxanthen-9-one
• InChI: InChI=1S/C15H10Cl2O5/c1-5-3-8(18)9-12(20)10-11(19)6(16)4-7(17)14(10)22-15(9)13(5)21-2/h3-4,18-19H,1-2H3
• InChI Key: FCFXMZVGVGXWPY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀Cl₂O₅
• Molecular Weight: 341.10 g/mol
• Exact Mass: 339.9905288 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9771	97.71%
Caco-2	+	0.7698	76.98%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5789	57.89%
OATP2B1 inhibitior	-	0.7107	71.07%
OATP1B1 inhibitior	+	0.9023	90.23%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6136	61.36%
P-glycoprotein inhibitior	-	0.7424	74.24%
P-glycoprotein substrate	-	0.9294	92.94%
CYP3A4 substrate	+	0.5572	55.72%
CYP2C9 substrate	-	0.6279	62.79%
CYP2D6 substrate	-	0.8492	84.92%
CYP3A4 inhibition	-	0.5234	52.34%
CYP2C9 inhibition	+	0.5522	55.22%
CYP2C19 inhibition	+	0.7627	76.27%
CYP2D6 inhibition	-	0.5914	59.14%
CYP1A2 inhibition	+	0.7596	75.96%
CYP2C8 inhibition	-	0.5716	57.16%
CYP inhibitory promiscuity	+	0.7725	77.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8568	85.68%
Carcinogenicity (trinary)	Non-required	0.4913	49.13%
Eye corrosion	-	0.9674	96.74%
Eye irritation	+	0.7206	72.06%
Skin irritation	-	0.6378	63.78%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5400	54.00%
Micronuclear	+	0.7648	76.48%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8718	87.18%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5687	56.87%
Acute Oral Toxicity (c)	III	0.4827	48.27%
Estrogen receptor binding	+	0.9093	90.93%
Androgen receptor binding	+	0.6731	67.31%
Thyroid receptor binding	+	0.7289	72.89%
Glucocorticoid receptor binding	+	0.9011	90.11%
Aromatase binding	+	0.7333	73.33%
PPAR gamma	+	0.9140	91.40%
Honey bee toxicity	-	0.9193	91.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9538	95.38%

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	98.99%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.49%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.42%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.80%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.75%	99.15%
CHEMBL3194	P02766	Transthyretin	88.56%	90.71%
CHEMBL2581	P07339	Cathepsin D	87.55%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.49%	93.65%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	85.03%	91.79%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.46%	89.34%
CHEMBL4208	P20618	Proteasome component C5	84.16%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.25%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.27%	96.77%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.05%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13915611
• LOTUS: LTS0198994
• wikiData: Q104993128