2H-Furo[3,4-b]pyran-2,5(7H)-dione, 7-ethyl-4-methoxy-, (7S)-

Details

• Internal ID: ff9c4747-4792-47ce-a3d2-daab0cd8e743
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (7S)-7-ethyl-4-methoxy-7H-furo[3,4-b]pyran-2,5-dione
• InChI: InChI=1S/C10H10O5/c1-3-5-9-8(10(12)14-5)6(13-2)4-7(11)15-9/h4-5H,3H2,1-2H3/t5-/m0/s1
• InChI Key: LAVJUISMIZTLGI-YFKPBYRVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₅
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.05282342 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Annularin F
• 2H-Furo[3,4-b]pyran-2,5(7H)-dione, 7-ethyl-4-methoxy-, (7S)-
• DTXSID30437188

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.7444	74.44%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6926	69.26%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9129	91.29%
OATP1B3 inhibitior	+	0.9128	91.28%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8599	85.99%
P-glycoprotein inhibitior	-	0.8636	86.36%
P-glycoprotein substrate	-	0.8571	85.71%
CYP3A4 substrate	-	0.5940	59.40%
CYP2C9 substrate	-	0.5848	58.48%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.8547	85.47%
CYP2C9 inhibition	-	0.7222	72.22%
CYP2C19 inhibition	+	0.6976	69.76%
CYP2D6 inhibition	-	0.8219	82.19%
CYP1A2 inhibition	+	0.6491	64.91%
CYP2C8 inhibition	-	0.6816	68.16%
CYP inhibitory promiscuity	-	0.6285	62.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9419	94.19%
Carcinogenicity (trinary)	Non-required	0.5303	53.03%
Eye corrosion	-	0.9192	91.92%
Eye irritation	+	0.5408	54.08%
Skin irritation	-	0.8108	81.08%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.5361	53.61%
Human Ether-a-go-go-Related Gene inhibition	-	0.4777	47.77%
Micronuclear	+	0.5618	56.18%
Hepatotoxicity	+	0.6176	61.76%
skin sensitisation	-	0.6772	67.72%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6547	65.47%
Acute Oral Toxicity (c)	III	0.5512	55.12%
Estrogen receptor binding	-	0.8314	83.14%
Androgen receptor binding	+	0.5469	54.69%
Thyroid receptor binding	-	0.8089	80.89%
Glucocorticoid receptor binding	-	0.8274	82.74%
Aromatase binding	-	0.8865	88.65%
PPAR gamma	-	0.6348	63.48%
Honey bee toxicity	-	0.8590	85.90%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.6869	68.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.08%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.38%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	86.57%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.92%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.53%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.03%	93.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.34%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.23%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10242206
• LOTUS: LTS0213640
• wikiData: Q77566762