5,11-Dihydroxy-2,8-dimethyl-7,9-dioxatricyclo[6.2.1.01,6]undecan-10-one

Details

• Internal ID: 266f37ac-773d-4aee-af17-78e27fe55887
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 5,11-dihydroxy-2,8-dimethyl-7,9-dioxatricyclo[6.2.1.01,6]undecan-10-one
• InChI: InChI=1S/C11H16O5/c1-5-3-4-6(12)7-11(5)8(13)10(2,15-7)16-9(11)14/h5-8,12-13H,3-4H2,1-2H3
• InChI Key: JKNGNOXDYOQYER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₅
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.20
• 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	+	0.9419	94.19%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7245	72.45%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.8915	89.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.9760	97.60%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.7995	79.95%
CYP3A4 substrate	+	0.5524	55.24%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.8029	80.29%
CYP3A4 inhibition	-	0.8174	81.74%
CYP2C9 inhibition	-	0.9525	95.25%
CYP2C19 inhibition	-	0.9442	94.42%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	-	0.8421	84.21%
CYP2C8 inhibition	-	0.9377	93.77%
CYP inhibitory promiscuity	-	0.9731	97.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4793	47.93%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8657	86.57%
Skin irritation	-	0.5282	52.82%
Skin corrosion	-	0.7067	70.67%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7413	74.13%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.8549	85.49%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7848	78.48%
Acute Oral Toxicity (c)	I	0.4234	42.34%
Estrogen receptor binding	-	0.4903	49.03%
Androgen receptor binding	-	0.5093	50.93%
Thyroid receptor binding	-	0.6132	61.32%
Glucocorticoid receptor binding	-	0.6887	68.87%
Aromatase binding	-	0.7670	76.70%
PPAR gamma	-	0.6450	64.50%
Honey bee toxicity	-	0.9330	93.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.3622	36.22%

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	92.40%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.76%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.79%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.69%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.09%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.37%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.92%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065871
• LOTUS: LTS0255598
• wikiData: Q104169637