(3aS,9S,9aR)-1,9,9a-trimethyl-7,8,9,10-tetrahydro-3aH-furo[2,3-c][2]benzoxepine-2,5-dione

Details

• Internal ID: e2b50c21-6886-4672-903f-34005a89f9fd
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (3aS,9S,9aR)-1,9,9a-trimethyl-7,8,9,10-tetrahydro-3aH-furo[2,3-c][2]benzoxepine-2,5-dione
• InChI: InChI=1S/C15H18O4/c1-8-5-4-6-11-13(17)19-14-10(7-15(8,11)3)9(2)12(16)18-14/h6,8,14H,4-5,7H2,1-3H3/t8-,14-,15+/m0/s1
• InChI Key: IDGJMQQZODEOFS-UFTIBIJLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.8005	80.05%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6109	61.09%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9328	93.28%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7290	72.90%
P-glycoprotein inhibitior	-	0.8464	84.64%
P-glycoprotein substrate	-	0.8609	86.09%
CYP3A4 substrate	+	0.5556	55.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.8740	87.40%
CYP2C9 inhibition	-	0.8442	84.42%
CYP2C19 inhibition	-	0.9064	90.64%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	+	0.6652	66.52%
CYP2C8 inhibition	-	0.8562	85.62%
CYP inhibitory promiscuity	-	0.9362	93.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5188	51.88%
Eye corrosion	-	0.9613	96.13%
Eye irritation	-	0.8483	84.83%
Skin irritation	+	0.5281	52.81%
Skin corrosion	-	0.8404	84.04%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5851	58.51%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7307	73.07%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.5401	54.01%
Acute Oral Toxicity (c)	III	0.4896	48.96%
Estrogen receptor binding	-	0.7810	78.10%
Androgen receptor binding	-	0.5091	50.91%
Thyroid receptor binding	-	0.6288	62.88%
Glucocorticoid receptor binding	-	0.5723	57.23%
Aromatase binding	-	0.6327	63.27%
PPAR gamma	-	0.6017	60.17%
Honey bee toxicity	-	0.9180	91.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.69%	97.25%
CHEMBL4072	P07858	Cathepsin B	86.91%	93.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.86%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.81%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.39%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.82%	86.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.71%	94.80%
CHEMBL4040	P28482	MAP kinase ERK2	81.63%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.51%	93.99%
CHEMBL1871	P10275	Androgen Receptor	80.91%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.17%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.14%	93.40%

Plants that contains it

• Senecio ovatus

Cross-Links

• PubChem: 101607416
• LOTUS: LTS0263559
• wikiData: Q105111335