3,11-Dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one

Details

• Internal ID: 0b3c679f-0d4a-48ff-a2a5-049805773209
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
• InChI: InChI=1S/C11H18O5/c1-6-3-4-9(13)11(15-6)5-8(12)10(14)7(2)16-11/h6-7,9-10,13-14H,3-5H2,1-2H3
• InChI Key: LFNDZFYUCGBASZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.02
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8252	82.52%
Caco-2	-	0.5449	54.49%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7796	77.96%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.8842	88.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9718	97.18%
P-glycoprotein inhibitior	-	0.9445	94.45%
P-glycoprotein substrate	-	0.8976	89.76%
CYP3A4 substrate	+	0.5310	53.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8069	80.69%
CYP3A4 inhibition	-	0.8957	89.57%
CYP2C9 inhibition	-	0.9706	97.06%
CYP2C19 inhibition	-	0.9660	96.60%
CYP2D6 inhibition	-	0.9673	96.73%
CYP1A2 inhibition	-	0.8538	85.38%
CYP2C8 inhibition	-	0.9521	95.21%
CYP inhibitory promiscuity	-	0.9956	99.56%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6962	69.62%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9349	93.49%
Skin irritation	-	0.5641	56.41%
Skin corrosion	-	0.8844	88.44%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8552	85.52%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8900	89.00%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5793	57.93%
Acute Oral Toxicity (c)	III	0.5478	54.78%
Estrogen receptor binding	-	0.6088	60.88%
Androgen receptor binding	-	0.7659	76.59%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6953	69.53%
Aromatase binding	-	0.7984	79.84%
PPAR gamma	-	0.7785	77.85%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8566	85.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.10%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.13%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.34%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.63%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.61%	94.80%
CHEMBL1937	Q92769	Histone deacetylase 2	81.41%	94.75%
CHEMBL1871	P10275	Androgen Receptor	81.22%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.79%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.08%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74394393
• LOTUS: LTS0260721
• wikiData: Q104170894