Phellinusfuran A

Details

• Internal ID: 2f491632-8ea9-4d97-b358-560136e4aecd
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: (2S,4Z,5R)-5-(1,2-dihydroxyethyl)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-methoxyoxolan-3-one
• InChI: InChI=1S/C13H16O7/c1-18-13-11(17)9(12(20-13)10(16)6-15)4-7-2-3-8(5-14)19-7/h2-4,10,12-16H,5-6H2,1H3/b9-4+/t10?,12-,13+/m1/s1
• InChI Key: OLAJHZSASFEBCD-SZVJZYDNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₇
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.08960285 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.55
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL207707
• (2S,4Z,5R)-5-(1,2-dihydroxyethyl)-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-methoxyoxolan-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8621	86.21%
Caco-2	-	0.7342	73.42%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7228	72.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8874	88.74%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8923	89.23%
P-glycoprotein inhibitior	-	0.9004	90.04%
P-glycoprotein substrate	-	0.8194	81.94%
CYP3A4 substrate	+	0.5148	51.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	-	0.9660	96.60%
CYP2C9 inhibition	-	0.8796	87.96%
CYP2C19 inhibition	-	0.8299	82.99%
CYP2D6 inhibition	-	0.9142	91.42%
CYP1A2 inhibition	-	0.7787	77.87%
CYP2C8 inhibition	-	0.8633	86.33%
CYP inhibitory promiscuity	-	0.8673	86.73%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5928	59.28%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9531	95.31%
Skin irritation	-	0.7808	78.08%
Skin corrosion	-	0.9343	93.43%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5596	55.96%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.6144	61.44%
skin sensitisation	-	0.8082	80.82%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5320	53.20%
Acute Oral Toxicity (c)	III	0.5956	59.56%
Estrogen receptor binding	+	0.7357	73.57%
Androgen receptor binding	+	0.6618	66.18%
Thyroid receptor binding	-	0.6308	63.08%
Glucocorticoid receptor binding	-	0.4672	46.72%
Aromatase binding	-	0.6354	63.54%
PPAR gamma	+	0.5882	58.82%
Honey bee toxicity	-	0.8349	83.49%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.6407	64.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.96%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.26%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.29%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.11%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.02%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.61%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.38%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15604543
• LOTUS: LTS0186427
• wikiData: Q77279676