3-Phenylpropionate

Details

• Internal ID: 3120b8e1-5148-4a66-b10d-b619921616f9
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 3-phenylpropanoate
• SMILES (Canonical): C1=CC=C(C=C1)CCC(=O)[O-]
• SMILES (Isomeric): C1=CC=C(C=C1)CCC(=O)[O-]
• InChI: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1
• InChI Key: XMIIGOLPHOKFCH-UHFFFAOYSA-M
• Popularity: 131 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉O₂-
• Molecular Weight: 149.17 g/mol
• Exact Mass: 149.060254526 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 0.37
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 3-phenylpropanoate
• 3-phenyl propionate
• 3-Phenylpropionate ion(1-)
• BDBM36026
• CHEBI:51057
• XMIIGOLPHOKFCH-UHFFFAOYSA-M
• DTXSID501311477
• AKOS024438278
• A807624
• A827992
• Q27104780
• 826-17-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9825	98.25%
Caco-2	+	0.9346	93.46%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5226	52.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8481	84.81%
P-glycoprotein inhibitior	-	0.9933	99.33%
P-glycoprotein substrate	-	0.9735	97.35%
CYP3A4 substrate	-	0.7487	74.87%
CYP2C9 substrate	+	0.6165	61.65%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.9684	96.84%
CYP2C9 inhibition	-	0.9286	92.86%
CYP2C19 inhibition	-	0.9092	90.92%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.5818	58.18%
CYP2C8 inhibition	-	0.7568	75.68%
CYP inhibitory promiscuity	-	0.9227	92.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6331	63.31%
Carcinogenicity (trinary)	Non-required	0.6678	66.78%
Eye corrosion	+	0.8709	87.09%
Eye irritation	+	0.9966	99.66%
Skin irritation	+	0.9155	91.55%
Skin corrosion	+	0.5312	53.12%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7698	76.98%
Micronuclear	-	0.9015	90.15%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.5429	54.29%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7487	74.87%
Acute Oral Toxicity (c)	III	0.7733	77.33%
Estrogen receptor binding	-	0.9316	93.16%
Androgen receptor binding	-	0.8281	82.81%
Thyroid receptor binding	-	0.8798	87.98%
Glucocorticoid receptor binding	-	0.6675	66.75%
Aromatase binding	-	0.7805	78.05%
PPAR gamma	-	0.5842	58.42%
Honey bee toxicity	-	0.9340	93.40%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.3708	37.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.84%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.58%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.37%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.61%	94.45%

Plants that contains it

• Prunus mume
• Syzygium aromaticum
• Viscum coloratum
• Ziziphus jujuba

Cross-Links

• PubChem: 4740700
• NPASS: NPC127341