2-Senecioyl-4-vinylphenol

Details

• Internal ID: 31941f03-3596-46d1-869b-4ca8889536a6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 1-(5-ethenyl-2-hydroxyphenyl)-3-methylbut-2-en-1-one
• SMILES (Canonical): CC(=CC(=O)C1=C(C=CC(=C1)C=C)O)C
• SMILES (Isomeric): CC(=CC(=O)C1=C(C=CC(=C1)C=C)O)C
• InChI: InChI=1S/C13H14O2/c1-4-10-5-6-12(14)11(8-10)13(15)7-9(2)3/h4-8,14H,1H2,2-3H3
• InChI Key: UJIZCWIVJDTVIG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₂
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 78916-38-8
• 1-(5-Ethenyl-2-hydroxyphenyl)-3-methylbut-2-en-1-one
• DTXSID80555942
• UJIZCWIVJDTVIG-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8263	82.63%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8833	88.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9792	97.92%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6945	69.45%
P-glycoprotein inhibitior	-	0.9495	94.95%
P-glycoprotein substrate	-	0.9666	96.66%
CYP3A4 substrate	-	0.6634	66.34%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8676	86.76%
CYP3A4 inhibition	-	0.6907	69.07%
CYP2C9 inhibition	-	0.7747	77.47%
CYP2C19 inhibition	+	0.6514	65.14%
CYP2D6 inhibition	-	0.9095	90.95%
CYP1A2 inhibition	+	0.8155	81.55%
CYP2C8 inhibition	-	0.8813	88.13%
CYP inhibitory promiscuity	+	0.5906	59.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6873	68.73%
Carcinogenicity (trinary)	Non-required	0.7514	75.14%
Eye corrosion	+	0.5702	57.02%
Eye irritation	+	0.9909	99.09%
Skin irritation	+	0.6380	63.80%
Skin corrosion	-	0.7699	76.99%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7606	76.06%
Micronuclear	-	0.5167	51.67%
Hepatotoxicity	+	0.7327	73.27%
skin sensitisation	+	0.9390	93.90%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6673	66.73%
Acute Oral Toxicity (c)	III	0.8317	83.17%
Estrogen receptor binding	+	0.5831	58.31%
Androgen receptor binding	+	0.6530	65.30%
Thyroid receptor binding	+	0.6104	61.04%
Glucocorticoid receptor binding	-	0.6806	68.06%
Aromatase binding	+	0.6280	62.80%
PPAR gamma	+	0.6394	63.94%
Honey bee toxicity	-	0.9064	90.64%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9887	98.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.91%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.64%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.96%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.89%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.39%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.78%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.33%	96.12%
CHEMBL2039	P27338	Monoamine oxidase B	80.64%	92.51%

Plants that contains it

• Calea cuneifolia
• Platypodanthera melissifolia
• Trichogonia santosii
• Trichogonia villosa

Cross-Links

• PubChem: 14104353
• LOTUS: LTS0015485
• wikiData: Q82437399