(1aS,4S,4aS,8R,8aS)-4-(furan-3-yl)-4a,8-dimethyl-4,5,7,8-tetrahydro-1aH-oxireno[2,3-d]isochromene-2,6-dione

Details

• Internal ID: 2c475937-685a-444a-bab2-d86ae66f91b5
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: (1aS,4S,4aS,8R,8aS)-4-(furan-3-yl)-4a,8-dimethyl-4,5,7,8-tetrahydro-1aH-oxireno[2,3-d]isochromene-2,6-dione
• InChI: InChI=1S/C15H16O5/c1-8-5-10(16)6-14(2)11(9-3-4-18-7-9)19-13(17)12-15(8,14)20-12/h3-4,7-8,11-12H,5-6H2,1-2H3/t8-,11+,12-,14+,15-/m1/s1
• InChI Key: PEUWEEPIHHABDY-PWSRWCOXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 69.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9705	97.05%
Caco-2	+	0.5987	59.87%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6818	68.18%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.7273	72.73%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7847	78.47%
P-glycoprotein inhibitior	-	0.8474	84.74%
P-glycoprotein substrate	-	0.7835	78.35%
CYP3A4 substrate	+	0.5667	56.67%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8231	82.31%
CYP3A4 inhibition	+	0.7790	77.90%
CYP2C9 inhibition	-	0.8168	81.68%
CYP2C19 inhibition	-	0.7456	74.56%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.8844	88.44%
CYP2C8 inhibition	-	0.7861	78.61%
CYP inhibitory promiscuity	-	0.8768	87.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5224	52.24%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9755	97.55%
Skin irritation	-	0.7145	71.45%
Skin corrosion	-	0.8637	86.37%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4791	47.91%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7913	79.13%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6883	68.83%
Acute Oral Toxicity (c)	III	0.4424	44.24%
Estrogen receptor binding	+	0.7729	77.29%
Androgen receptor binding	+	0.6311	63.11%
Thyroid receptor binding	-	0.7809	78.09%
Glucocorticoid receptor binding	-	0.7149	71.49%
Aromatase binding	+	0.5379	53.79%
PPAR gamma	-	0.5639	56.39%
Honey bee toxicity	-	0.8492	84.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9618	96.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.14%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.12%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	87.86%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.72%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.15%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.74%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.02%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.57%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.81%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	80.44%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.37%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%

Plants that contains it

• Epicharis densiflora

Cross-Links

• PubChem: 102027799
• LOTUS: LTS0193918
• wikiData: Q105207405