(3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]-2-yl) acetate

Details

• Internal ID: d7779d7d-74b1-4fd4-8cf7-ba9578d26398
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: (3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]-2-yl) acetate
• InChI: InChI=1S/C17H24O3/c1-11-5-6-14-13(9-11)10-17(16(14,3)4)7-8-19-15(17)20-12(2)18/h7-9,13-15H,5-6,10H2,1-4H3
• InChI Key: RKESVMAKJCXBAO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 3
• 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	+	0.9963	99.63%
Caco-2	+	0.7503	75.03%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5061	50.61%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.8856	88.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.4665	46.65%
P-glycoprotein inhibitior	-	0.8692	86.92%
P-glycoprotein substrate	-	0.8788	87.88%
CYP3A4 substrate	+	0.6473	64.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.8348	83.48%
CYP2C9 inhibition	-	0.6739	67.39%
CYP2C19 inhibition	+	0.5572	55.72%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	-	0.5100	51.00%
CYP2C8 inhibition	-	0.6067	60.67%
CYP inhibitory promiscuity	-	0.7734	77.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5436	54.36%
Eye corrosion	-	0.9215	92.15%
Eye irritation	-	0.8215	82.15%
Skin irritation	-	0.5514	55.14%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4349	43.49%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5554	55.54%
Acute Oral Toxicity (c)	III	0.6234	62.34%
Estrogen receptor binding	+	0.6846	68.46%
Androgen receptor binding	+	0.5806	58.06%
Thyroid receptor binding	-	0.5498	54.98%
Glucocorticoid receptor binding	+	0.5406	54.06%
Aromatase binding	-	0.5796	57.96%
PPAR gamma	+	0.5221	52.21%
Honey bee toxicity	-	0.8825	88.25%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	94.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.91%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.28%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.53%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.12%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.36%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.37%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73192481
• LOTUS: LTS0152928
• wikiData: Q105238361