3-Ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),3,6,9,16-pentaen-12-yn-18-one

Details

• Internal ID: 5e7551bc-88c2-4cff-8eaa-2e4e6d27e852
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),3,6,9,16-pentaen-12-yn-18-one
• SMILES (Canonical): CCC1=CCC=CCC=CCC#CCCC2=CC(=O)C=C(O2)O1
• SMILES (Isomeric): CCC1=CCC=CCC=CCC#CCCC2=CC(=O)C=C(O2)O1
• InChI: InChI=1S/C20H22O3/c1-2-18-13-11-9-7-5-3-4-6-8-10-12-14-19-15-17(21)16-20(22-18)23-19/h3-4,7,9,13,15-16H,2,5-6,11-12,14H2,1H3
• InChI Key: QHCDJYXSDHUQKU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₃
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.54
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.5624	56.24%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5197	51.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6882	68.82%
P-glycoprotein inhibitior	+	0.6168	61.68%
P-glycoprotein substrate	-	0.8069	80.69%
CYP3A4 substrate	+	0.5151	51.51%
CYP2C9 substrate	-	0.6109	61.09%
CYP2D6 substrate	-	0.8368	83.68%
CYP3A4 inhibition	-	0.6173	61.73%
CYP2C9 inhibition	-	0.8369	83.69%
CYP2C19 inhibition	+	0.5571	55.71%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	-	0.5075	50.75%
CYP2C8 inhibition	-	0.7647	76.47%
CYP inhibitory promiscuity	-	0.5682	56.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5359	53.59%
Eye corrosion	-	0.9023	90.23%
Eye irritation	-	0.9176	91.76%
Skin irritation	-	0.6991	69.91%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7830	78.30%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.6157	61.57%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5812	58.12%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6949	69.49%
Acute Oral Toxicity (c)	III	0.6544	65.44%
Estrogen receptor binding	+	0.7804	78.04%
Androgen receptor binding	+	0.5199	51.99%
Thyroid receptor binding	-	0.5287	52.87%
Glucocorticoid receptor binding	+	0.7332	73.32%
Aromatase binding	+	0.6465	64.65%
PPAR gamma	+	0.8839	88.39%
Honey bee toxicity	-	0.9335	93.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9438	94.38%

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	95.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.54%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.99%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.49%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.75%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.10%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.44%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.02%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.96%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.85%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052112
• LOTUS: LTS0227987
• wikiData: Q105220849