Isotachin B

Details

• Internal ID: 321d4387-795a-489f-b1ec-561941d8a99a
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-phenylethyl (E)-3-methylsulfanylprop-2-enoate
• SMILES (Canonical): CSC=CC(=O)OCCC1=CC=CC=C1
• SMILES (Isomeric): CS/C=C/C(=O)OCCC1=CC=CC=C1
• InChI: InChI=1S/C12H14O2S/c1-15-10-8-12(13)14-9-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3/b10-8+
• InChI Key: YMDYUZXEFIMROM-CSKARUKUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂S
• Molecular Weight: 222.31 g/mol
• Exact Mass: 222.07145086 g/mol
• Topological Polar Surface Area (TPSA): 51.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• CHEMBL2252206

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8910	89.10%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5144	51.44%
OATP2B1 inhibitior	-	0.8647	86.47%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6325	63.25%
P-glycoprotein inhibitior	-	0.9671	96.71%
P-glycoprotein substrate	-	0.9337	93.37%
CYP3A4 substrate	-	0.5606	56.06%
CYP2C9 substrate	+	0.6021	60.21%
CYP2D6 substrate	-	0.8366	83.66%
CYP3A4 inhibition	-	0.9614	96.14%
CYP2C9 inhibition	-	0.9053	90.53%
CYP2C19 inhibition	-	0.7306	73.06%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	+	0.5915	59.15%
CYP2C8 inhibition	+	0.4519	45.19%
CYP inhibitory promiscuity	-	0.5874	58.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7248	72.48%
Carcinogenicity (trinary)	Non-required	0.6733	67.33%
Eye corrosion	+	0.6281	62.81%
Eye irritation	+	0.8953	89.53%
Skin irritation	+	0.6380	63.80%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6583	65.83%
Micronuclear	-	0.9415	94.15%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	+	0.7817	78.17%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6542	65.42%
Acute Oral Toxicity (c)	III	0.8208	82.08%
Estrogen receptor binding	-	0.6574	65.74%
Androgen receptor binding	+	0.5487	54.87%
Thyroid receptor binding	-	0.8228	82.28%
Glucocorticoid receptor binding	-	0.8396	83.96%
Aromatase binding	+	0.5833	58.33%
PPAR gamma	-	0.8183	81.83%
Honey bee toxicity	-	0.8636	86.36%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8060	80.60%

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	95.56%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.47%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.12%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.00%	94.62%
CHEMBL2039	P27338	Monoamine oxidase B	87.99%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.02%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.73%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.88%	94.73%
CHEMBL5028	O14672	ADAM10	80.71%	97.50%

Plants that contains it

• Isotachis japonica

Cross-Links

• PubChem: 76319152
• LOTUS: LTS0009254
• wikiData: Q104376074