5-Methyl-8,11-dioxatricyclo[5.2.2.02,6]undecan-2-ol

Details

• Internal ID: e27a984b-bf94-4281-98cc-87ca927d6364
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: 5-methyl-8,11-dioxatricyclo[5.2.2.02,6]undecan-2-ol
• SMILES (Canonical): CC1CCC2(C1C3OCC2CO3)O
• SMILES (Isomeric): CC1CCC2(C1C3OCC2CO3)O
• InChI: InChI=1S/C10H16O3/c1-6-2-3-10(11)7-4-12-9(8(6)10)13-5-7/h6-9,11H,2-5H2,1H3
• InChI Key: AYFKHTYBIXPONQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9767	97.67%
Caco-2	+	0.6644	66.44%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5407	54.07%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.8198	81.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7102	71.02%
BSEP inhibitior	-	0.9421	94.21%
P-glycoprotein inhibitior	-	0.9504	95.04%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	-	0.5065	50.65%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7682	76.82%
CYP3A4 inhibition	-	0.9704	97.04%
CYP2C9 inhibition	-	0.8413	84.13%
CYP2C19 inhibition	-	0.7160	71.60%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.8715	87.15%
CYP2C8 inhibition	-	0.9032	90.32%
CYP inhibitory promiscuity	-	0.9858	98.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5246	52.46%
Eye corrosion	-	0.9813	98.13%
Eye irritation	+	0.5998	59.98%
Skin irritation	-	0.7671	76.71%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	+	0.5230	52.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.7067	70.67%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5544	55.44%
skin sensitisation	-	0.9063	90.63%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7253	72.53%
Acute Oral Toxicity (c)	IV	0.4437	44.37%
Estrogen receptor binding	-	0.7177	71.77%
Androgen receptor binding	-	0.5339	53.39%
Thyroid receptor binding	-	0.6979	69.79%
Glucocorticoid receptor binding	-	0.8337	83.37%
Aromatase binding	-	0.8386	83.86%
PPAR gamma	-	0.7897	78.97%
Honey bee toxicity	-	0.8735	87.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.6472	64.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.54%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.54%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.06%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.59%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.03%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	80.48%	90.17%

Plants that contains it

• Pedicularis densispica

Cross-Links

• PubChem: 162845481
• LOTUS: LTS0217704
• wikiData: Q104921063