Sinalbin B

Details

• Internal ID: f63907fb-ae12-4aa2-a9d4-fef60a8fb347
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 9-methoxy-2-methylsulfanyl-4H-[1,3]thiazino[6,5-b]indole
• SMILES (Canonical): CON1C2=CC=CC=C2C3=C1SC(=NC3)SC
• SMILES (Isomeric): CON1C2=CC=CC=C2C3=C1SC(=NC3)SC
• InChI: InChI=1S/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3
• InChI Key: JCYHQSOLTRRNNC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂N₂OS₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.03910536 g/mol
• Topological Polar Surface Area (TPSA): 77.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEBI:187032
• 9-methoxy-2-methylsulanyl-4H-[1,3]thiazino[6,5-b]indole
• 9-methoxy-2-methylsulfanyl-4H-[1,3]thiazino[6,5-b]indole
• 9-methoxy-2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	+	0.8330	83.30%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5446	54.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9510	95.10%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9089	90.89%
P-glycoprotein inhibitior	-	0.9313	93.13%
P-glycoprotein substrate	-	0.7712	77.12%
CYP3A4 substrate	+	0.5995	59.95%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.6981	69.81%
CYP3A4 inhibition	-	0.5875	58.75%
CYP2C9 inhibition	-	0.5139	51.39%
CYP2C19 inhibition	+	0.6787	67.87%
CYP2D6 inhibition	-	0.7744	77.44%
CYP1A2 inhibition	+	0.8741	87.41%
CYP2C8 inhibition	-	0.6687	66.87%
CYP inhibitory promiscuity	+	0.8910	89.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5190	51.90%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.5844	58.44%
Skin irritation	-	0.7346	73.46%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5985	59.85%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5459	54.59%
skin sensitisation	-	0.8204	82.04%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5725	57.25%
Acute Oral Toxicity (c)	III	0.5706	57.06%
Estrogen receptor binding	+	0.6640	66.40%
Androgen receptor binding	-	0.5994	59.94%
Thyroid receptor binding	+	0.7023	70.23%
Glucocorticoid receptor binding	+	0.6843	68.43%
Aromatase binding	+	0.6520	65.20%
PPAR gamma	+	0.6637	66.37%
Honey bee toxicity	-	0.8122	81.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.8300	83.00%
Fish aquatic toxicity	+	0.9095	90.95%

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	95.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.12%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.73%	93.65%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	86.38%	85.49%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.39%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.63%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.06%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.13%	85.14%
CHEMBL240	Q12809	HERG	82.03%	89.76%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.82%	93.81%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.58%	94.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.23%	92.68%
CHEMBL2535	P11166	Glucose transporter	80.17%	98.75%

Plants that contains it

• Sinapis alba

Cross-Links

• PubChem: 10515775
• LOTUS: LTS0010724
• wikiData: Q105125263