[(2S,2'S)-3,3,6-trimethylspiro[1H-indene-2,3'-2H-furan]-2'-yl] acetate

Details

• Internal ID: 22be16c0-64d0-45bc-be24-6c99d5fa9985
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [(2S,2'S)-3,3,6-trimethylspiro[1H-indene-2,3'-2H-furan]-2'-yl] acetate
• InChI: InChI=1S/C17H20O3/c1-11-5-6-14-13(9-11)10-17(16(14,3)4)7-8-19-15(17)20-12(2)18/h5-9,15H,10H2,1-4H3/t15-,17-/m0/s1
• InChI Key: ILJNOTIFFSMIQH-RDJZCZTQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₃
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.25
• 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	+	1.0000	100.00%
Caco-2	+	0.8488	84.88%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4946	49.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8238	82.38%
P-glycoprotein inhibitior	-	0.8656	86.56%
P-glycoprotein substrate	-	0.8099	80.99%
CYP3A4 substrate	+	0.6033	60.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8347	83.47%
CYP3A4 inhibition	-	0.8725	87.25%
CYP2C9 inhibition	-	0.7615	76.15%
CYP2C19 inhibition	+	0.5340	53.40%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	+	0.5628	56.28%
CYP2C8 inhibition	-	0.6914	69.14%
CYP inhibitory promiscuity	-	0.6661	66.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8819	88.19%
Carcinogenicity (trinary)	Non-required	0.5078	50.78%
Eye corrosion	-	0.8744	87.44%
Eye irritation	+	0.6039	60.39%
Skin irritation	-	0.6884	68.84%
Skin corrosion	-	0.9095	90.95%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6776	67.76%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6141	61.41%
skin sensitisation	+	0.5230	52.30%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5152	51.52%
Acute Oral Toxicity (c)	III	0.6168	61.68%
Estrogen receptor binding	+	0.8402	84.02%
Androgen receptor binding	+	0.5982	59.82%
Thyroid receptor binding	+	0.5236	52.36%
Glucocorticoid receptor binding	-	0.5461	54.61%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5594	55.94%
Honey bee toxicity	-	0.8950	89.50%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5802	58.02%
Fish aquatic toxicity	+	0.9913	99.13%

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	97.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.86%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.53%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	82.20%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	81.45%	93.18%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.14%	93.65%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.04%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.30%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11843171
• LOTUS: LTS0042009
• wikiData: Q105115226