4-(2-Propenyl)-phenylangelate

Details

• Internal ID: 6b22e04e-56fb-4734-9647-7eccaef064d3
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (4-prop-2-enylphenyl) (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1=CC=C(C=C1)CC=C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC1=CC=C(C=C1)CC=C
• InChI: InChI=1S/C14H16O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4-5,7-10H,1,6H2,2-3H3/b11-5-
• InChI Key: MFVAGPYVXQOKCL-WZUFQYTHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 4-(2-propenyl)-phenyl angelate
• MFVAGPYVXQOKCL-WZUFQYTHSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8420	84.20%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8396	83.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6417	64.17%
P-glycoprotein inhibitior	-	0.9379	93.79%
P-glycoprotein substrate	-	0.9407	94.07%
CYP3A4 substrate	-	0.5659	56.59%
CYP2C9 substrate	-	0.5735	57.35%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.6767	67.67%
CYP2C9 inhibition	-	0.8945	89.45%
CYP2C19 inhibition	+	0.5975	59.75%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7749	77.49%
CYP inhibitory promiscuity	+	0.6433	64.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5431	54.31%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	+	0.4660	46.60%
Eye irritation	+	0.6554	65.54%
Skin irritation	-	0.6541	65.41%
Skin corrosion	-	0.9795	97.95%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6744	67.44%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.9110	91.10%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5322	53.22%
Acute Oral Toxicity (c)	III	0.8584	85.84%
Estrogen receptor binding	+	0.7449	74.49%
Androgen receptor binding	-	0.7264	72.64%
Thyroid receptor binding	-	0.6341	63.41%
Glucocorticoid receptor binding	-	0.5896	58.96%
Aromatase binding	+	0.8762	87.62%
PPAR gamma	-	0.7787	77.87%
Honey bee toxicity	-	0.5910	59.10%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9878	98.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	90.02%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.10%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.58%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.11%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.24%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.01%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.99%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.13%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.53%	95.56%

Plants that contains it

• Pimpinella isaurica

Cross-Links

• PubChem: 91751221
• LOTUS: LTS0247364
• wikiData: Q105163028