CID 10105253

Details

• Internal ID: 002a462a-3412-4d4a-96a5-91cab7f9cc0d
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• SMILES (Canonical): COC(=O)C=CC1=CC=C(C=C1)OCC=C=C
• SMILES (Isomeric): COC(=O)/C=C\C1=CC=C(C=C1)OCC=C=C
• InChI: InChI=1S/C14H14O3/c1-3-4-11-17-13-8-5-12(6-9-13)7-10-14(15)16-2/h4-10H,1,11H2,2H3/b10-7-
• InChI Key: LUTXPQCBZWHPTG-YFHOEESVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7267	72.67%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8936	89.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9464	94.64%
OATP1B3 inhibitior	+	0.9740	97.40%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5804	58.04%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.9335	93.35%
CYP3A4 substrate	-	0.5156	51.56%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.8204	82.04%
CYP2C9 inhibition	-	0.9153	91.53%
CYP2C19 inhibition	-	0.6932	69.32%
CYP2D6 inhibition	-	0.9630	96.30%
CYP1A2 inhibition	+	0.7131	71.31%
CYP2C8 inhibition	+	0.4758	47.58%
CYP inhibitory promiscuity	-	0.6361	63.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6287	62.87%
Carcinogenicity (trinary)	Non-required	0.6251	62.51%
Eye corrosion	+	0.4546	45.46%
Eye irritation	+	0.7253	72.53%
Skin irritation	-	0.5443	54.43%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4746	47.46%
Micronuclear	-	0.7153	71.53%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6206	62.06%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.5674	56.74%
Acute Oral Toxicity (c)	III	0.7007	70.07%
Estrogen receptor binding	+	0.8461	84.61%
Androgen receptor binding	+	0.7417	74.17%
Thyroid receptor binding	-	0.7201	72.01%
Glucocorticoid receptor binding	+	0.6840	68.40%
Aromatase binding	+	0.8717	87.17%
PPAR gamma	+	0.6116	61.16%
Honey bee toxicity	-	0.9317	93.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9643	96.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.08%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.69%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.25%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.23%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.26%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.55%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.09%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.72%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	83.02%	92.51%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.88%	97.53%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10105253
• LOTUS: LTS0139131
• wikiData: Q105157647