(3Z,6Z,9Z)-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,6,9,18-pentaen-12-yn-20-one

Details

• Internal ID: 4cd7677a-cb3c-4a79-b49d-8302b2542d4c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (3Z,6Z,9Z)-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),3,6,9,18-pentaen-12-yn-20-one
• SMILES (Canonical): CCC1=CCC=CCC=CCC#CCCCCC2=CC(=O)C=C(O2)O1
• SMILES (Isomeric): CC/C/1=C/C/C=C\C/C=C\CC#CCCCCC2=CC(=O)C=C(O2)O1
• InChI: InChI=1S/C22H26O3/c1-2-20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-17-19(23)18-22(24-20)25-21/h3,5,9,11,15,17-18H,2,4,7,10,12-14,16H2,1H3/b5-3-,11-9-,20-15-
• InChI Key: UXIWGBLOFWHOMD-AUMDGOBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₃
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.33
• 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	+	0.5206	52.06%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5197	51.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8803	88.03%
P-glycoprotein inhibitior	+	0.7496	74.96%
P-glycoprotein substrate	-	0.7776	77.76%
CYP3A4 substrate	+	0.5347	53.47%
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	-	0.7181	71.81%
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	-	0.8998	89.98%
Skin irritation	-	0.6991	69.91%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8332	83.32%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.6157	61.57%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5812	58.12%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8016	80.16%
Acute Oral Toxicity (c)	III	0.6544	65.44%
Estrogen receptor binding	+	0.6209	62.09%
Androgen receptor binding	+	0.5359	53.59%
Thyroid receptor binding	+	0.5334	53.34%
Glucocorticoid receptor binding	+	0.7227	72.27%
Aromatase binding	+	0.7131	71.31%
PPAR gamma	+	0.8569	85.69%
Honey bee toxicity	-	0.9145	91.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.70%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.37%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.07%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.24%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.38%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.84%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.46%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.75%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.60%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.44%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.39%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427030
• LOTUS: LTS0195276
• wikiData: Q105280847