2-(8-Methoxyocta-1,7-dien-3,5-diynyl)furan

Details

• Internal ID: 9c0e4a1e-0502-452a-8438-f65d22db6e36
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-(8-methoxyocta-1,7-dien-3,5-diynyl)furan
• InChI: InChI=1S/C13H10O2/c1-14-11-7-5-3-2-4-6-9-13-10-8-12-15-13/h6-12H,1H3
• InChI Key: GHUBEXJMQWCFNW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₂
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.068079557 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 2
• 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	+	0.9947	99.47%
Caco-2	+	0.7784	77.84%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4417	44.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9085	90.85%
P-glycoprotein inhibitior	-	0.9327	93.27%
P-glycoprotein substrate	-	0.9343	93.43%
CYP3A4 substrate	-	0.5595	55.95%
CYP2C9 substrate	+	0.8075	80.75%
CYP2D6 substrate	-	0.7842	78.42%
CYP3A4 inhibition	-	0.9725	97.25%
CYP2C9 inhibition	-	0.7936	79.36%
CYP2C19 inhibition	-	0.5144	51.44%
CYP2D6 inhibition	-	0.9286	92.86%
CYP1A2 inhibition	+	0.6403	64.03%
CYP2C8 inhibition	-	0.7313	73.13%
CYP inhibitory promiscuity	+	0.7519	75.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6554	65.54%
Carcinogenicity (trinary)	Danger	0.4905	49.05%
Eye corrosion	+	0.6155	61.55%
Eye irritation	+	0.9477	94.77%
Skin irritation	+	0.6250	62.50%
Skin corrosion	-	0.7871	78.71%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5517	55.17%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5428	54.28%
skin sensitisation	+	0.7067	70.67%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6221	62.21%
Acute Oral Toxicity (c)	III	0.6448	64.48%
Estrogen receptor binding	+	0.6614	66.14%
Androgen receptor binding	-	0.8648	86.48%
Thyroid receptor binding	-	0.5684	56.84%
Glucocorticoid receptor binding	+	0.5909	59.09%
Aromatase binding	-	0.5253	52.53%
PPAR gamma	+	0.5265	52.65%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.5790	57.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.45%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.37%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.04%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.18%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.01%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	86.35%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	81.49%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.35%	96.09%
CHEMBL4208	P20618	Proteasome component C5	81.23%	90.00%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 78125123
• LOTUS: LTS0219449
• wikiData: Q105008726