Pichiacin B

Details

• Internal ID: f96ca776-371d-4c33-b3e7-13a89698b26e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-phenylethyl 4-hydroxybutanoate
• InChI: InChI=1S/C12H16O3/c13-9-4-7-12(14)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
• InChI Key: VZODPHWGQIWRCG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8638	86.38%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8437	84.37%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8918	89.18%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8188	81.88%
P-glycoprotein inhibitior	-	0.9777	97.77%
P-glycoprotein substrate	-	0.9247	92.47%
CYP3A4 substrate	-	0.5989	59.89%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	-	0.9280	92.80%
CYP2C9 inhibition	-	0.9191	91.91%
CYP2C19 inhibition	-	0.8446	84.46%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.8981	89.81%
CYP2C8 inhibition	+	0.5494	54.94%
CYP inhibitory promiscuity	-	0.9473	94.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6658	66.58%
Eye corrosion	-	0.6573	65.73%
Eye irritation	+	0.9489	94.89%
Skin irritation	-	0.6363	63.63%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5578	55.78%
Micronuclear	-	0.9541	95.41%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.7350	73.50%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.6738	67.38%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7986	79.86%
Acute Oral Toxicity (c)	III	0.5973	59.73%
Estrogen receptor binding	-	0.5802	58.02%
Androgen receptor binding	-	0.7369	73.69%
Thyroid receptor binding	-	0.8256	82.56%
Glucocorticoid receptor binding	-	0.4893	48.93%
Aromatase binding	+	0.5389	53.89%
PPAR gamma	+	0.5199	51.99%
Honey bee toxicity	-	0.9443	94.43%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7619	76.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.92%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.87%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	82.27%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.20%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.46%	95.56%
CHEMBL3891	P07384	Calpain 1	80.49%	93.04%
CHEMBL2039	P27338	Monoamine oxidase B	80.36%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24878682
• LOTUS: LTS0008525
• wikiData: Q77565998