Pichiafuran C

Details

• Internal ID: c228f363-b441-4a2f-951c-b2e0db7ae750
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: [5-(2-phenylethoxymethyl)furan-2-yl]methanol
• InChI: InChI=1S/C14H16O3/c15-10-13-6-7-14(17-13)11-16-9-8-12-4-2-1-3-5-12/h1-7,15H,8-11H2
• InChI Key: DTVAGJPQTJLJBN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.53
• 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	+	0.9769	97.69%
Caco-2	+	0.6487	64.87%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6672	66.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5187	51.87%
P-glycoprotein inhibitior	-	0.8843	88.43%
P-glycoprotein substrate	-	0.9221	92.21%
CYP3A4 substrate	-	0.5874	58.74%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.6849	68.49%
CYP3A4 inhibition	-	0.9284	92.84%
CYP2C9 inhibition	-	0.6446	64.46%
CYP2C19 inhibition	+	0.6043	60.43%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.7051	70.51%
CYP2C8 inhibition	+	0.6017	60.17%
CYP inhibitory promiscuity	-	0.6540	65.40%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4011	40.11%
Eye corrosion	-	0.8698	86.98%
Eye irritation	+	0.9050	90.50%
Skin irritation	-	0.5780	57.80%
Skin corrosion	-	0.8821	88.21%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6567	65.67%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	-	0.6581	65.81%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6358	63.58%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6674	66.74%
Acute Oral Toxicity (c)	III	0.7677	76.77%
Estrogen receptor binding	+	0.9503	95.03%
Androgen receptor binding	-	0.5266	52.66%
Thyroid receptor binding	-	0.6944	69.44%
Glucocorticoid receptor binding	-	0.6232	62.32%
Aromatase binding	+	0.6699	66.99%
PPAR gamma	+	0.7135	71.35%
Honey bee toxicity	-	0.8350	83.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.6305	63.05%

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	97.61%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.93%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.66%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.33%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.81%	91.71%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.90%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24879479
• LOTUS: LTS0227759
• wikiData: Q77281452