(6-Oxo-6-phenylhexa-2,4-diynyl) 3-methylbut-2-enoate

Details

• Internal ID: 98908a85-0ab9-4882-80bb-12bfec70a49b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: (6-oxo-6-phenylhexa-2,4-diynyl) 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CC(=O)OCC#CC#CC(=O)C1=CC=CC=C1)C
• SMILES (Isomeric): CC(=CC(=O)OCC#CC#CC(=O)C1=CC=CC=C1)C
• InChI: InChI=1S/C17H14O3/c1-14(2)13-17(19)20-12-8-4-7-11-16(18)15-9-5-3-6-10-15/h3,5-6,9-10,13H,12H2,1-2H3
• InChI Key: WVTGXEAEOFUUTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₃
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.5276	52.76%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9266	92.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6940	69.40%
P-glycoprotein inhibitior	-	0.7828	78.28%
P-glycoprotein substrate	-	0.8335	83.35%
CYP3A4 substrate	-	0.5534	55.34%
CYP2C9 substrate	-	0.7709	77.09%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.8006	80.06%
CYP2C9 inhibition	+	0.5661	56.61%
CYP2C19 inhibition	-	0.6321	63.21%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	+	0.5251	52.51%
CYP2C8 inhibition	+	0.5386	53.86%
CYP inhibitory promiscuity	+	0.7508	75.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5178	51.78%
Carcinogenicity (trinary)	Non-required	0.6980	69.80%
Eye corrosion	-	0.8229	82.29%
Eye irritation	-	0.4844	48.44%
Skin irritation	-	0.5746	57.46%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7185	71.85%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5276	52.76%
skin sensitisation	+	0.8778	87.78%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5174	51.74%
Acute Oral Toxicity (c)	III	0.6144	61.44%
Estrogen receptor binding	+	0.6831	68.31%
Androgen receptor binding	-	0.5245	52.45%
Thyroid receptor binding	-	0.6518	65.18%
Glucocorticoid receptor binding	-	0.6172	61.72%
Aromatase binding	+	0.6896	68.96%
PPAR gamma	-	0.6566	65.66%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5645	56.45%
Fish aquatic toxicity	+	0.9899	98.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.42%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.83%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.65%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.15%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.14%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.34%	94.62%
CHEMBL1951	P21397	Monoamine oxidase A	85.44%	91.49%
CHEMBL5028	O14672	ADAM10	81.96%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.84%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.75%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.36%	94.08%

Plants that contains it

• Lonas annua

Cross-Links

• PubChem: 129682127
• LOTUS: LTS0139772
• wikiData: Q105313731