6-Undeca-1,3,9-trien-5,7-diynyloxan-2-ol

Details

• Internal ID: a513dfd4-7fd1-412b-9efa-2215353c1487
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 6-undeca-1,3,9-trien-5,7-diynyloxan-2-ol
• SMILES (Canonical): CC=CC#CC#CC=CC=CC1CCCC(O1)O
• SMILES (Isomeric): CC=CC#CC#CC=CC=CC1CCCC(O1)O
• InChI: InChI=1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h2-3,8-10,12,15-17H,11,13-14H2,1H3
• InChI Key: YYPYBGKXVLPILT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9722	97.22%
Caco-2	+	0.6161	61.61%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6734	67.34%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8811	88.11%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9194	91.94%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.8759	87.59%
CYP3A4 substrate	+	0.5290	52.90%
CYP2C9 substrate	+	0.6070	60.70%
CYP2D6 substrate	-	0.8153	81.53%
CYP3A4 inhibition	-	0.9449	94.49%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.8347	83.47%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.8587	85.87%
CYP2C8 inhibition	-	0.8531	85.31%
CYP inhibitory promiscuity	-	0.9606	96.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.5827	58.27%
Eye corrosion	-	0.6197	61.97%
Eye irritation	-	0.9594	95.94%
Skin irritation	+	0.6609	66.09%
Skin corrosion	-	0.7289	72.89%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3958	39.58%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5710	57.10%
skin sensitisation	-	0.5885	58.85%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5464	54.64%
Acute Oral Toxicity (c)	III	0.5331	53.31%
Estrogen receptor binding	+	0.7249	72.49%
Androgen receptor binding	-	0.7297	72.97%
Thyroid receptor binding	+	0.5513	55.13%
Glucocorticoid receptor binding	+	0.5449	54.49%
Aromatase binding	+	0.5812	58.12%
PPAR gamma	+	0.6683	66.83%
Honey bee toxicity	-	0.8571	85.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.8536	85.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	90.68%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.14%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.92%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	84.65%	97.64%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.60%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.91%	97.09%
CHEMBL2581	P07339	Cathepsin D	81.38%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.19%	95.89%

Plants that contains it

• Centaurea macrocephala

Cross-Links

• PubChem: 162956032
• LOTUS: LTS0045845
• wikiData: Q105368847