2-Benzylidenebutanoate

Details

• Internal ID: 9079910e-8119-4550-898e-bbeaa2882f3d
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids
• IUPAC Name: 2-benzylidenebutanoate
• SMILES (Canonical): CCC(=CC1=CC=CC=C1)C(=O)[O-]
• SMILES (Isomeric): CCC(=CC1=CC=CC=C1)C(=O)[O-]
• InChI: InChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/p-1
• InChI Key: RUETZBUVTWCCIZ-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁O₂-
• Molecular Weight: 175.20 g/mol
• Exact Mass: 175.075904589 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.8860	88.60%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5534	55.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6544	65.44%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.9554	95.54%
CYP3A4 substrate	-	0.7363	73.63%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.9404	94.04%
CYP2C9 inhibition	-	0.7892	78.92%
CYP2C19 inhibition	-	0.8901	89.01%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	-	0.7990	79.90%
CYP2C8 inhibition	-	0.7605	76.05%
CYP inhibitory promiscuity	-	0.5906	59.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5711	57.11%
Carcinogenicity (trinary)	Non-required	0.6441	64.41%
Eye corrosion	+	0.5575	55.75%
Eye irritation	+	0.9772	97.72%
Skin irritation	+	0.8070	80.70%
Skin corrosion	-	0.6287	62.87%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7731	77.31%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	+	0.8846	88.46%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7164	71.64%
Acute Oral Toxicity (c)	III	0.9118	91.18%
Estrogen receptor binding	-	0.8069	80.69%
Androgen receptor binding	+	0.6824	68.24%
Thyroid receptor binding	-	0.8331	83.31%
Glucocorticoid receptor binding	-	0.6938	69.38%
Aromatase binding	-	0.6764	67.64%
PPAR gamma	-	0.6680	66.80%
Honey bee toxicity	-	0.9801	98.01%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9781	97.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.46%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.81%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.78%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.79%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.32%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.80%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.29%	99.17%

Plants that contains it

• Cinnamomum aromaticum
• Kaempferia galanga

Cross-Links

• PubChem: 53433070
• NPASS: NPC303964