Pichiacin A

Details

• Internal ID: f78badf4-0081-4fa3-a962-30d7ff68a78f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-phenylethyl 5-hydroxypentanoate
• InChI: InChI=1S/C13H18O3/c14-10-5-4-8-13(15)16-11-9-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2
• InChI Key: WUNCYYUGDLQEPH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	+	0.6844	68.44%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8750	87.50%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6678	66.78%
P-glycoprotein inhibitior	-	0.9536	95.36%
P-glycoprotein substrate	-	0.9289	92.89%
CYP3A4 substrate	-	0.5835	58.35%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	-	0.9330	93.30%
CYP2C9 inhibition	-	0.9011	90.11%
CYP2C19 inhibition	-	0.8137	81.37%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.9115	91.15%
CYP2C8 inhibition	+	0.5170	51.70%
CYP inhibitory promiscuity	-	0.9314	93.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6550	65.50%
Eye corrosion	-	0.7563	75.63%
Eye irritation	+	0.8128	81.28%
Skin irritation	-	0.6566	65.66%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6482	64.82%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6167	61.67%
skin sensitisation	-	0.7418	74.18%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.5960	59.60%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7400	74.00%
Acute Oral Toxicity (c)	III	0.6098	60.98%
Estrogen receptor binding	-	0.4830	48.30%
Androgen receptor binding	-	0.7064	70.64%
Thyroid receptor binding	-	0.7811	78.11%
Glucocorticoid receptor binding	-	0.6567	65.67%
Aromatase binding	+	0.6562	65.62%
PPAR gamma	-	0.5540	55.40%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7822	78.22%

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	97.90%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.85%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.44%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.07%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.61%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.18%	90.17%
CHEMBL3891	P07384	Calpain 1	80.05%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24879477
• LOTUS: LTS0094019
• wikiData: Q77501336