Sinalbin A

Details

• Internal ID: 46bba89b-3d0a-4960-b66a-0c34c1b84ec7
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 9-methoxy-2-methylsulfinyl-4H-[1,3]thiazino[6,5-b]indole
• InChI: InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3
• InChI Key: IVCVQRJWYKCARE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂N₂O₂S₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.03401998 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEBI:173993
• 9-methoxy-2-methylsulfinyl-4H-[1,3]thiazino[6,5-b]indole
• 9-methoxy-2-methylsulinyl-4H-[1,3]thiazino[6,5-b]indole
• 2-methanesulfinyl-9-methoxy-4H,9H-[1,3]thiazino[6,5-b]indole

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	+	0.7194	71.94%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4115	41.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9387	93.87%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8070	80.70%
P-glycoprotein inhibitior	-	0.8942	89.42%
P-glycoprotein substrate	-	0.7411	74.11%
CYP3A4 substrate	+	0.6154	61.54%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8316	83.16%
CYP3A4 inhibition	-	0.7092	70.92%
CYP2C9 inhibition	-	0.6089	60.89%
CYP2C19 inhibition	+	0.5881	58.81%
CYP2D6 inhibition	-	0.8279	82.79%
CYP1A2 inhibition	+	0.7039	70.39%
CYP2C8 inhibition	-	0.7310	73.10%
CYP inhibitory promiscuity	+	0.6645	66.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5463	54.63%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.7734	77.34%
Skin irritation	-	0.7407	74.07%
Skin corrosion	-	0.9155	91.55%
Ames mutagenesis	+	0.6592	65.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.4801	48.01%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5273	52.73%
Acute Oral Toxicity (c)	III	0.5539	55.39%
Estrogen receptor binding	+	0.6777	67.77%
Androgen receptor binding	-	0.5883	58.83%
Thyroid receptor binding	+	0.5291	52.91%
Glucocorticoid receptor binding	+	0.6972	69.72%
Aromatase binding	+	0.7477	74.77%
PPAR gamma	+	0.7372	73.72%
Honey bee toxicity	-	0.8034	80.34%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.8904	89.04%

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	96.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.45%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.10%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.65%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.96%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.73%	93.65%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	86.53%	85.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.28%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.95%	96.67%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.93%	94.08%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	84.47%	96.47%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.60%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.02%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.84%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.71%	96.00%

Plants that contains it

• Sinapis alba

Cross-Links

• PubChem: 10660412
• LOTUS: LTS0104867
• wikiData: Q105120973