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

Details

• Internal ID: d6716c5e-7528-467d-8744-b80003a4fb7f
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: (1'S,3S,3aS,5'R,7R,7aR)-3a,7,7a-trimethylspiro[1,2,6,7-tetrahydroindene-3,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
• InChI: InChI=1S/C15H20O3/c1-9-5-4-6-14(3)13(9,2)7-8-15(14)10-11(17-10)18-12(15)16/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11+,13-,14+,15+/m1/s1
• InChI Key: HJDDZDXAKURJLF-FWRNSZFQSA-N
• Popularity: 0 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: 3.10
• 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	+	0.9896	98.96%
Caco-2	+	0.7787	77.87%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5790	57.90%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9112	91.12%
P-glycoprotein inhibitior	-	0.8905	89.05%
P-glycoprotein substrate	-	0.7975	79.75%
CYP3A4 substrate	+	0.5787	57.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8270	82.70%
CYP3A4 inhibition	-	0.8642	86.42%
CYP2C9 inhibition	-	0.8830	88.30%
CYP2C19 inhibition	-	0.7591	75.91%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	+	0.6189	61.89%
CYP2C8 inhibition	-	0.9245	92.45%
CYP inhibitory promiscuity	-	0.8811	88.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5431	54.31%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.9294	92.94%
Skin irritation	-	0.5464	54.64%
Skin corrosion	-	0.8673	86.73%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6487	64.87%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7189	71.89%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5999	59.99%
Acute Oral Toxicity (c)	III	0.4496	44.96%
Estrogen receptor binding	-	0.6605	66.05%
Androgen receptor binding	+	0.6251	62.51%
Thyroid receptor binding	-	0.5693	56.93%
Glucocorticoid receptor binding	-	0.7269	72.69%
Aromatase binding	-	0.6411	64.11%
PPAR gamma	-	0.6432	64.32%
Honey bee toxicity	-	0.8601	86.01%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9848	98.48%

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	93.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.89%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.82%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.39%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.76%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.23%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.30%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.86%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.34%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132528484
• LOTUS: LTS0040015
• wikiData: Q105029157