2,2,4,9-Tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol

Details

• Internal ID: 354e72b9-ddba-467f-967c-31296baa3930
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,7-diol
• InChI: InChI=1S/C15H20O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,12-13,16-17H,7H2,1-4H3
• InChI Key: NOSCKDVJLGMLSG-UHFFFAOYSA-N
• Popularity: 0 references 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: 2.00
• Atomic LogP (AlogP): 1.93
• 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	+	0.9793	97.93%
Caco-2	+	0.6744	67.44%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7022	70.22%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8615	86.15%
P-glycoprotein inhibitior	-	0.9278	92.78%
P-glycoprotein substrate	-	0.7158	71.58%
CYP3A4 substrate	+	0.5368	53.68%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	-	0.7165	71.65%
CYP3A4 inhibition	-	0.9488	94.88%
CYP2C9 inhibition	+	0.5221	52.21%
CYP2C19 inhibition	+	0.5548	55.48%
CYP2D6 inhibition	-	0.9107	91.07%
CYP1A2 inhibition	+	0.7826	78.26%
CYP2C8 inhibition	-	0.7271	72.71%
CYP inhibitory promiscuity	-	0.7209	72.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5768	57.68%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.5472	54.72%
Skin irritation	-	0.7845	78.45%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6001	60.01%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7607	76.07%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8399	83.99%
Acute Oral Toxicity (c)	III	0.5782	57.82%
Estrogen receptor binding	+	0.5661	56.61%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6365	63.65%
Glucocorticoid receptor binding	-	0.7541	75.41%
Aromatase binding	-	0.7829	78.29%
PPAR gamma	-	0.5587	55.87%
Honey bee toxicity	-	0.9549	95.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9369	93.69%

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	95.83%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.71%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.70%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.85%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.14%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.17%	89.62%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.69%	93.65%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.15%	92.94%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.10%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72828876
• LOTUS: LTS0250588
• wikiData: Q104179850