5-Hydroxy-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one

Details

• Internal ID: 062d069f-9373-4d35-b005-2dc8bcd88d55
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 5-hydroxy-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one
• InChI: InChI=1S/C14H20O4/c1-8-4-5-12(16)6-9(15)17-13(12)7-11(2,3)10-14(8,13)18-10/h8,10,16H,4-7H2,1-3H3
• InChI Key: DTNFWWBECYJQMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 4
• 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	+	0.9811	98.11%
Caco-2	+	0.7588	75.88%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7270	72.70%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.8322	83.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9777	97.77%
P-glycoprotein inhibitior	-	0.9210	92.10%
P-glycoprotein substrate	-	0.8827	88.27%
CYP3A4 substrate	+	0.6005	60.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	-	0.7925	79.25%
CYP2C9 inhibition	-	0.8465	84.65%
CYP2C19 inhibition	-	0.8403	84.03%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.7954	79.54%
CYP2C8 inhibition	-	0.9060	90.60%
CYP inhibitory promiscuity	-	0.9897	98.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.5708	57.08%
Skin irritation	-	0.6156	61.56%
Skin corrosion	-	0.8835	88.35%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5602	56.02%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5602	56.02%
skin sensitisation	-	0.8092	80.92%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5784	57.84%
Acute Oral Toxicity (c)	III	0.5101	51.01%
Estrogen receptor binding	+	0.7831	78.31%
Androgen receptor binding	+	0.6898	68.98%
Thyroid receptor binding	-	0.5887	58.87%
Glucocorticoid receptor binding	-	0.5549	55.49%
Aromatase binding	-	0.5300	53.00%
PPAR gamma	-	0.6390	63.90%
Honey bee toxicity	-	0.8887	88.87%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8726	87.26%

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	94.65%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.91%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.86%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.31%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.70%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.87%	99.23%
CHEMBL1871	P10275	Androgen Receptor	81.40%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.96%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14165014
• LOTUS: LTS0267645
• wikiData: Q104988890