2-(8-Hydroxy-4,4,6,10-tetramethyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl)acetic acid

Details

• Internal ID: 5c922c50-15ae-47a7-a568-d8ac6f0088e1
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 2-(8-hydroxy-4,4,6,10-tetramethyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl)acetic acid
• InChI: InChI=1S/C14H20O6/c1-11(2)8(17)13(4)6-14(18)9(11)19-10(20-14)12(13,3)5-7(15)16/h9-10,18H,5-6H2,1-4H3,(H,15,16)
• InChI Key: PRFAWMJOWZKDAG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₆
• Molecular Weight: 284.30 g/mol
• Exact Mass: 284.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	+	0.5527	55.27%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6545	65.45%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9170	91.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9743	97.43%
P-glycoprotein inhibitior	-	0.8818	88.18%
P-glycoprotein substrate	-	0.9097	90.97%
CYP3A4 substrate	+	0.5161	51.61%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8730	87.30%
CYP3A4 inhibition	-	0.8562	85.62%
CYP2C9 inhibition	-	0.9211	92.11%
CYP2C19 inhibition	-	0.9314	93.14%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.9158	91.58%
CYP2C8 inhibition	-	0.9298	92.98%
CYP inhibitory promiscuity	-	0.9773	97.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5065	50.65%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8421	84.21%
Skin irritation	-	0.6042	60.42%
Skin corrosion	-	0.8469	84.69%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7078	70.78%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5430	54.30%
skin sensitisation	-	0.8164	81.64%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6618	66.18%
Acute Oral Toxicity (c)	III	0.4337	43.37%
Estrogen receptor binding	+	0.6897	68.97%
Androgen receptor binding	+	0.6827	68.27%
Thyroid receptor binding	-	0.5442	54.42%
Glucocorticoid receptor binding	-	0.6641	66.41%
Aromatase binding	+	0.6390	63.90%
PPAR gamma	-	0.5965	59.65%
Honey bee toxicity	-	0.9606	96.06%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9351	93.51%

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	94.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.35%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.23%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.91%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	85.78%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.60%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.29%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.03%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.09%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192454
• LOTUS: LTS0202753
• wikiData: Q105213647