(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one

Details

• Internal ID: 50edc70c-9190-4f0a-a6ec-489aaba3afd8
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: (2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
• InChI: InChI=1S/C15H20O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12-,15+/m0/s1
• InChI Key: HWHSQYHUXOMAFF-SLEUVZQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 2
• 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	+	0.9972	99.72%
Caco-2	+	0.7776	77.76%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4002	40.02%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9142	91.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.6063	60.63%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.9036	90.36%
CYP3A4 substrate	+	0.6118	61.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8103	81.03%
CYP3A4 inhibition	-	0.8526	85.26%
CYP2C9 inhibition	-	0.8409	84.09%
CYP2C19 inhibition	+	0.6477	64.77%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.5692	56.92%
CYP2C8 inhibition	-	0.7956	79.56%
CYP inhibitory promiscuity	-	0.8523	85.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5771	57.71%
Eye corrosion	-	0.9304	93.04%
Eye irritation	-	0.8574	85.74%
Skin irritation	+	0.5245	52.45%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4681	46.81%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.6671	66.71%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5593	55.93%
Acute Oral Toxicity (c)	III	0.7588	75.88%
Estrogen receptor binding	-	0.7826	78.26%
Androgen receptor binding	+	0.6220	62.20%
Thyroid receptor binding	-	0.7470	74.70%
Glucocorticoid receptor binding	-	0.6834	68.34%
Aromatase binding	-	0.6906	69.06%
PPAR gamma	-	0.7369	73.69%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	89.95%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.41%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.36%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.72%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.94%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.74%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.55%	93.40%
CHEMBL1871	P10275	Androgen Receptor	84.45%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.23%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.61%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.82%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.46%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101886630
• LOTUS: LTS0234150
• wikiData: Q105034658