Xanthialdehyde

Details

• Internal ID: d738c16f-61e3-40cd-9bca-c96da852b5d9
• Taxonomy: Organoheterocyclic compounds > Benzothiazines
• IUPAC Name: 8,8-dimethyl-3,5-dioxo-4H-1,4-benzothiazine-7-carbaldehyde
• InChI: InChI=1S/C11H11NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3-4H,5H2,1-2H3,(H,12,15)
• InChI Key: UFDKRVGOFNARBJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁NO₃S
• Molecular Weight: 237.28 g/mol
• Exact Mass: 237.04596439 g/mol
• Topological Polar Surface Area (TPSA): 88.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.80
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.6153	61.53%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7170	71.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8988	89.88%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8314	83.14%
BSEP inhibitior	-	0.7872	78.72%
P-glycoprotein inhibitior	-	0.9473	94.73%
P-glycoprotein substrate	-	0.9249	92.49%
CYP3A4 substrate	-	0.5239	52.39%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.9013	90.13%
CYP3A4 inhibition	-	0.9034	90.34%
CYP2C9 inhibition	-	0.5382	53.82%
CYP2C19 inhibition	+	0.5483	54.83%
CYP2D6 inhibition	-	0.8875	88.75%
CYP1A2 inhibition	-	0.6235	62.35%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	+	0.6504	65.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5620	56.20%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.7782	77.82%
Skin irritation	-	0.7616	76.16%
Skin corrosion	-	0.9065	90.65%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7105	71.05%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8120	81.20%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5543	55.43%
Acute Oral Toxicity (c)	III	0.6046	60.46%
Estrogen receptor binding	+	0.6687	66.87%
Androgen receptor binding	-	0.5388	53.88%
Thyroid receptor binding	-	0.7076	70.76%
Glucocorticoid receptor binding	-	0.5511	55.11%
Aromatase binding	+	0.5343	53.43%
PPAR gamma	+	0.5497	54.97%
Honey bee toxicity	-	0.9326	93.26%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4935	49.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.09%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.35%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.48%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.26%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.21%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	86.01%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.59%	88.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.43%	92.88%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.93%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.80%	100.00%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 163042060
• LOTUS: LTS0236253
• wikiData: Q105271449