5-(3-Methylthio-2-hexen-4-ynylidene)-2(5h)-furanone

Details

• Internal ID: 067e4167-9252-448f-910e-7585fcfceb2f
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 5-(3-methylsulfanylhex-2-en-4-ynylidene)furan-2-one
• SMILES (Canonical): CC#CC(=CC=C1C=CC(=O)O1)SC
• SMILES (Isomeric): CC#CC(=CC=C1C=CC(=O)O1)SC
• InChI: InChI=1S/C11H10O2S/c1-3-4-10(14-2)7-5-9-6-8-11(12)13-9/h5-8H,1-2H3
• InChI Key: VQJXZKMGAGIGRM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₂S
• Molecular Weight: 206.26 g/mol
• Exact Mass: 206.04015073 g/mol
• Topological Polar Surface Area (TPSA): 51.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.6357	63.57%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5388	53.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7838	78.38%
P-glycoprotein inhibitior	-	0.9753	97.53%
P-glycoprotein substrate	-	0.9569	95.69%
CYP3A4 substrate	-	0.5600	56.00%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8809	88.09%
CYP3A4 inhibition	-	0.9167	91.67%
CYP2C9 inhibition	-	0.8351	83.51%
CYP2C19 inhibition	-	0.6808	68.08%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.5962	59.62%
CYP2C8 inhibition	-	0.9169	91.69%
CYP inhibitory promiscuity	-	0.5169	51.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7327	73.27%
Carcinogenicity (trinary)	Non-required	0.4800	48.00%
Eye corrosion	+	0.5556	55.56%
Eye irritation	+	0.7341	73.41%
Skin irritation	+	0.5204	52.04%
Skin corrosion	-	0.8376	83.76%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5635	56.35%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.5746	57.46%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.8379	83.79%
Acute Oral Toxicity (c)	III	0.4548	45.48%
Estrogen receptor binding	+	0.6296	62.96%
Androgen receptor binding	-	0.6609	66.09%
Thyroid receptor binding	-	0.4907	49.07%
Glucocorticoid receptor binding	-	0.6163	61.63%
Aromatase binding	+	0.7884	78.84%
PPAR gamma	-	0.7485	74.85%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7302	73.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	87.58%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.18%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.38%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.32%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.29%	99.23%

Plants that contains it

• Cota triumfetti

Cross-Links

• PubChem: 129685537
• LOTUS: LTS0246196
• wikiData: Q105291324