(6R)-1,5,5-trimethylspiro[5.5]undeca-1,10-diene-3,9-dione

Details

• Internal ID: ae304b45-3d5a-4d2f-83c8-f5739dc866d6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (6R)-1,5,5-trimethylspiro[5.5]undeca-1,10-diene-3,9-dione
• InChI: InChI=1S/C14H18O2/c1-10-8-12(16)9-13(2,3)14(10)6-4-11(15)5-7-14/h4,6,8H,5,7,9H2,1-3H3/t14-/m1/s1
• InChI Key: GLVZMJJTCUYPNA-CQSZACIVSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.84
• 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	+	0.9964	99.64%
Caco-2	+	0.9008	90.08%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7238	72.38%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9115	91.15%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8883	88.83%
P-glycoprotein inhibitior	-	0.9831	98.31%
P-glycoprotein substrate	-	0.9184	91.84%
CYP3A4 substrate	+	0.5610	56.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8739	87.39%
CYP2C9 inhibition	-	0.7936	79.36%
CYP2C19 inhibition	-	0.5527	55.27%
CYP2D6 inhibition	-	0.9416	94.16%
CYP1A2 inhibition	-	0.9205	92.05%
CYP2C8 inhibition	-	0.9674	96.74%
CYP inhibitory promiscuity	-	0.9019	90.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5250	52.50%
Eye corrosion	-	0.9668	96.68%
Eye irritation	-	0.5447	54.47%
Skin irritation	+	0.5399	53.99%
Skin corrosion	-	0.9822	98.22%
Ames mutagenesis	-	0.8370	83.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6273	62.73%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5166	51.66%
skin sensitisation	+	0.8052	80.52%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4506	45.06%
Acute Oral Toxicity (c)	III	0.7514	75.14%
Estrogen receptor binding	-	0.9000	90.00%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.8873	88.73%
Glucocorticoid receptor binding	-	0.8214	82.14%
Aromatase binding	-	0.8703	87.03%
PPAR gamma	-	0.8109	81.09%
Honey bee toxicity	-	0.9282	92.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9839	98.39%

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	93.70%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.47%	93.40%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.03%	96.77%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.84%	85.30%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.74%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.65%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	83.64%	94.75%
CHEMBL4208	P20618	Proteasome component C5	83.38%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.41%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.80%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	80.75%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13918261
• LOTUS: LTS0101142
• wikiData: Q105011358