CID 73407416

Details

• Internal ID: 7525484f-52f5-4f35-872b-747a0c0c4c99
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC)OCC=C=C
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OC)OCC=C=C
• InChI: InChI=1S/C15H16O4/c1-4-5-10-19-13-8-6-12(11-14(13)17-2)7-9-15(16)18-3/h5-9,11H,1,10H2,2-3H3
• InChI Key: IHEOIJMPDMHWKQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.7349	73.49%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8799	87.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9779	97.79%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5580	55.80%
P-glycoprotein inhibitior	-	0.9162	91.62%
P-glycoprotein substrate	-	0.8177	81.77%
CYP3A4 substrate	-	0.5116	51.16%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	+	0.5469	54.69%
CYP2C9 inhibition	-	0.7098	70.98%
CYP2C19 inhibition	-	0.5210	52.10%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	+	0.5211	52.11%
CYP2C8 inhibition	+	0.7354	73.54%
CYP inhibitory promiscuity	+	0.5623	56.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7027	70.27%
Carcinogenicity (trinary)	Non-required	0.6878	68.78%
Eye corrosion	-	0.8094	80.94%
Eye irritation	+	0.5937	59.37%
Skin irritation	-	0.6400	64.00%
Skin corrosion	-	0.9684	96.84%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3681	36.81%
Micronuclear	-	0.6068	60.68%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.7089	70.89%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.7697	76.97%
Acute Oral Toxicity (c)	III	0.6796	67.96%
Estrogen receptor binding	+	0.8754	87.54%
Androgen receptor binding	+	0.7338	73.38%
Thyroid receptor binding	-	0.5366	53.66%
Glucocorticoid receptor binding	+	0.6648	66.48%
Aromatase binding	+	0.8453	84.53%
PPAR gamma	-	0.5607	56.07%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9868	98.68%

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	97.55%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.86%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.72%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL4208	P20618	Proteasome component C5	90.45%	90.00%
CHEMBL2535	P11166	Glucose transporter	87.53%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.88%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.86%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.41%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.36%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	84.01%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73407416
• LOTUS: LTS0270818
• wikiData: Q104168792