3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,5'-furan]-2'-one

Details

• Internal ID: 67448d5f-da63-4ce7-8ca5-d9cde71e0582
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,5'-furan]-2'-one
• SMILES (Canonical): CC1=CC2CC3(C=CC(=O)O3)C(C2CC1)(C)C
• SMILES (Isomeric): CC1=CC2CC3(C=CC(=O)O3)C(C2CC1)(C)C
• InChI: InChI=1S/C15H20O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)7-6-13(16)17-15/h6-8,11-12H,4-5,9H2,1-3H3
• InChI Key: PWTRDPWPWGTWHR-UHFFFAOYSA-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): 3.24
• 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	+	0.8637	86.37%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5079	50.79%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8513	85.13%
P-glycoprotein inhibitior	-	0.9586	95.86%
P-glycoprotein substrate	-	0.8736	87.36%
CYP3A4 substrate	+	0.6230	62.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8842	88.42%
CYP3A4 inhibition	-	0.8141	81.41%
CYP2C9 inhibition	-	0.9082	90.82%
CYP2C19 inhibition	+	0.6962	69.62%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.6133	61.33%
CYP2C8 inhibition	-	0.7453	74.53%
CYP inhibitory promiscuity	-	0.8812	88.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5414	54.14%
Eye corrosion	-	0.9589	95.89%
Eye irritation	-	0.9137	91.37%
Skin irritation	+	0.5593	55.93%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3790	37.90%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7100	71.00%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5570	55.70%
Acute Oral Toxicity (c)	III	0.7716	77.16%
Estrogen receptor binding	+	0.5985	59.85%
Androgen receptor binding	-	0.5118	51.18%
Thyroid receptor binding	-	0.7380	73.80%
Glucocorticoid receptor binding	-	0.5392	53.92%
Aromatase binding	-	0.5610	56.10%
PPAR gamma	-	0.5361	53.61%
Honey bee toxicity	-	0.9194	91.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9740	97.40%

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	92.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.34%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.88%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.37%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.90%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.87%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85448616
• LOTUS: LTS0199481
• wikiData: Q105215991