(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one

Details

• Internal ID: 11061e37-9f86-47a5-9a30-3042668efda6
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
• InChI: InChI=1S/C15H20O3/c1-8-4-5-10-9(6-8)7-15(14(10,2)3)11-12(17-11)18-13(15)16/h6,9-12H,4-5,7H2,1-3H3/t9-,10-,11+,12+,15-/m1/s1
• InChI Key: ZBRIBJZHIFOMAV-VUABOHJTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 3
• 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	+	0.9927	99.27%
Caco-2	+	0.6509	65.09%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6770	67.70%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7033	70.33%
P-glycoprotein inhibitior	-	0.9238	92.38%
P-glycoprotein substrate	-	0.8728	87.28%
CYP3A4 substrate	+	0.6164	61.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8258	82.58%
CYP3A4 inhibition	-	0.8612	86.12%
CYP2C9 inhibition	-	0.7626	76.26%
CYP2C19 inhibition	-	0.6516	65.16%
CYP2D6 inhibition	-	0.8587	85.87%
CYP1A2 inhibition	+	0.5592	55.92%
CYP2C8 inhibition	-	0.8610	86.10%
CYP inhibitory promiscuity	-	0.7853	78.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5596	55.96%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.7461	74.61%
Skin irritation	-	0.6033	60.33%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6990	69.90%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.6089	60.89%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7421	74.21%
Acute Oral Toxicity (c)	III	0.5350	53.50%
Estrogen receptor binding	-	0.5402	54.02%
Androgen receptor binding	+	0.5995	59.95%
Thyroid receptor binding	-	0.6221	62.21%
Glucocorticoid receptor binding	-	0.5351	53.51%
Aromatase binding	-	0.6058	60.58%
PPAR gamma	-	0.5755	57.55%
Honey bee toxicity	-	0.8742	87.42%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9872	98.72%

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	91.63%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.92%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.38%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.36%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.47%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.36%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.16%	96.09%
CHEMBL1871	P10275	Androgen Receptor	84.68%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.16%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.67%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.08%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.23%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.37%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.30%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15884892
• LOTUS: LTS0225684
• wikiData: Q105370803