1,5,12,12-Tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol

Details

• Internal ID: 2e6da321-91bf-47b1-8271-8da65cd22f80
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
• InChI: InChI=1S/C15H20O3/c1-9-7-12-10(8-11(9)16)14(4)5-6-15(17,18-12)13(14,2)3/h7-8,16-17H,5-6H2,1-4H3
• InChI Key: KANVQRLDTGOSBL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 3
• 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	+	0.9861	98.61%
Caco-2	+	0.8186	81.86%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6532	65.32%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9132	91.32%
OATP1B3 inhibitior	+	0.9158	91.58%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6769	67.69%
P-glycoprotein inhibitior	-	0.9578	95.78%
P-glycoprotein substrate	-	0.9295	92.95%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.6954	69.54%
CYP3A4 inhibition	-	0.9282	92.82%
CYP2C9 inhibition	-	0.8073	80.73%
CYP2C19 inhibition	-	0.8405	84.05%
CYP2D6 inhibition	-	0.9044	90.44%
CYP1A2 inhibition	+	0.5307	53.07%
CYP2C8 inhibition	-	0.7483	74.83%
CYP inhibitory promiscuity	-	0.8842	88.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5693	56.93%
Eye corrosion	-	0.9909	99.09%
Eye irritation	+	0.7377	73.77%
Skin irritation	-	0.6176	61.76%
Skin corrosion	-	0.8710	87.10%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7562	75.62%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5468	54.68%
skin sensitisation	-	0.7659	76.59%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6866	68.66%
Acute Oral Toxicity (c)	III	0.5747	57.47%
Estrogen receptor binding	+	0.6121	61.21%
Androgen receptor binding	+	0.6418	64.18%
Thyroid receptor binding	+	0.7014	70.14%
Glucocorticoid receptor binding	-	0.6541	65.41%
Aromatase binding	-	0.7248	72.48%
PPAR gamma	+	0.5400	54.00%
Honey bee toxicity	-	0.9665	96.65%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9423	94.23%

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	98.44%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.44%	91.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.82%	93.40%
CHEMBL4208	P20618	Proteasome component C5	90.24%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.19%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.45%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.31%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.87%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.21%	90.93%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.99%	94.80%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.97%	93.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.09%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.25%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21578749
• LOTUS: LTS0035641
• wikiData: Q104170075