(1R,4S,5S,8S,9R,11R)-4,8,12,12-tetramethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one

Details

• Internal ID: 118ac981-da03-4537-871a-8f52b3f23954
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,4S,5S,8S,9R,11R)-4,8,12,12-tetramethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one
• InChI: InChI=1S/C15H22O3/c1-8-5-6-10-9(2)11(16)17-14(10)7-13(3,4)12-15(8,14)18-12/h8-10,12H,5-7H2,1-4H3/t8-,9-,10-,12+,14+,15+/m0/s1
• InChI Key: FZACFLZWJQDJCT-PCOFCMNHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.53
• 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	+	0.9853	98.53%
Caco-2	+	0.8348	83.48%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7132	71.32%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.9835	98.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9575	95.75%
P-glycoprotein inhibitior	-	0.8964	89.64%
P-glycoprotein substrate	-	0.8836	88.36%
CYP3A4 substrate	+	0.6123	61.23%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8402	84.02%
CYP3A4 inhibition	-	0.8604	86.04%
CYP2C9 inhibition	-	0.8566	85.66%
CYP2C19 inhibition	-	0.7073	70.73%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	-	0.6188	61.88%
CYP2C8 inhibition	-	0.8959	89.59%
CYP inhibitory promiscuity	-	0.9626	96.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6170	61.70%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.6997	69.97%
Skin irritation	-	0.6090	60.90%
Skin corrosion	-	0.8044	80.44%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5174	51.74%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7317	73.17%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7915	79.15%
Acute Oral Toxicity (c)	III	0.5476	54.76%
Estrogen receptor binding	+	0.8598	85.98%
Androgen receptor binding	+	0.6659	66.59%
Thyroid receptor binding	+	0.5177	51.77%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6313	63.13%
PPAR gamma	-	0.5667	56.67%
Honey bee toxicity	-	0.7801	78.01%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8100	81.00%
Fish aquatic toxicity	+	0.9462	94.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.81%	85.14%
CHEMBL1871	P10275	Androgen Receptor	84.71%	96.43%
CHEMBL2581	P07339	Cathepsin D	84.45%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.00%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.75%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.25%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163087672
• LOTUS: LTS0199069
• wikiData: Q105004827