CID 73197156

Details

• Internal ID: 8bfed1d1-ee11-4fb2-a082-fe898fb434c5
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids
• SMILES (Canonical): C=C=CCOC1=CC=C(C=C1)C=CC(=O)O
• SMILES (Isomeric): C=C=CCOC1=CC=C(C=C1)C=CC(=O)O
• InChI: InChI=1S/C13H12O3/c1-2-3-10-16-12-7-4-11(5-8-12)6-9-13(14)15/h3-9H,1,10H2,(H,14,15)
• InChI Key: KQIPPZMDZCTQNT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₃
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.6819	68.19%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8763	87.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9544	95.44%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7024	70.24%
P-glycoprotein inhibitior	-	0.9807	98.07%
P-glycoprotein substrate	-	0.9725	97.25%
CYP3A4 substrate	-	0.5974	59.74%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.7936	79.36%
CYP2C9 inhibition	-	0.9655	96.55%
CYP2C19 inhibition	-	0.7675	76.75%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.7114	71.14%
CYP2C8 inhibition	+	0.5494	54.94%
CYP inhibitory promiscuity	-	0.8306	83.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6457	64.57%
Carcinogenicity (trinary)	Non-required	0.6749	67.49%
Eye corrosion	-	0.8257	82.57%
Eye irritation	+	0.8494	84.94%
Skin irritation	+	0.6751	67.51%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7270	72.70%
Micronuclear	-	0.6994	69.94%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	+	0.7249	72.49%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.6583	65.83%
Acute Oral Toxicity (c)	III	0.7645	76.45%
Estrogen receptor binding	+	0.6717	67.17%
Androgen receptor binding	+	0.7843	78.43%
Thyroid receptor binding	-	0.7142	71.42%
Glucocorticoid receptor binding	+	0.6755	67.55%
Aromatase binding	+	0.7064	70.64%
PPAR gamma	+	0.9077	90.77%
Honey bee toxicity	-	0.9180	91.80%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9743	97.43%

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	94.63%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.13%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.09%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.69%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.79%	90.17%
CHEMBL4208	P20618	Proteasome component C5	90.52%	90.00%
CHEMBL2039	P27338	Monoamine oxidase B	88.40%	92.51%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.98%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.08%	96.09%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.32%	94.97%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.76%	89.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.52%	94.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.92%	97.53%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73197156
• LOTUS: LTS0127010
• wikiData: Q104170515