3,7,8,10-Tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,11-diol

Details

• Internal ID: c03f6dca-0b2b-495d-94da-ec6f2385ac26
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3,7,8,10-tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,11-diol
• InChI: InChI=1S/C15H20O4/c1-7-9(3)18-12-6-15(4,17)19-11-5-10(16)8(2)13(7)14(11)12/h5,7,9,12,16-17H,6H2,1-4H3
• InChI Key: LIDCFZYKZYLCJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 4
• 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	+	0.9227	92.27%
Caco-2	+	0.6837	68.37%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5680	56.80%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8718	87.18%
P-glycoprotein inhibitior	-	0.9087	90.87%
P-glycoprotein substrate	-	0.8166	81.66%
CYP3A4 substrate	+	0.5722	57.22%
CYP2C9 substrate	+	0.6027	60.27%
CYP2D6 substrate	-	0.6770	67.70%
CYP3A4 inhibition	-	0.9539	95.39%
CYP2C9 inhibition	-	0.8816	88.16%
CYP2C19 inhibition	-	0.9384	93.84%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.6052	60.52%
CYP2C8 inhibition	-	0.6725	67.25%
CYP inhibitory promiscuity	-	0.9254	92.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.4941	49.41%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8767	87.67%
Skin irritation	-	0.6766	67.66%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6565	65.65%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	-	0.6455	64.55%
skin sensitisation	-	0.7804	78.04%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6837	68.37%
Acute Oral Toxicity (c)	III	0.5563	55.63%
Estrogen receptor binding	+	0.6206	62.06%
Androgen receptor binding	+	0.6966	69.66%
Thyroid receptor binding	+	0.7888	78.88%
Glucocorticoid receptor binding	-	0.4646	46.46%
Aromatase binding	-	0.6611	66.11%
PPAR gamma	+	0.6774	67.74%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8411	84.11%

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	98.64%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.61%	92.94%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.13%	90.24%
CHEMBL4208	P20618	Proteasome component C5	89.49%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.59%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.56%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.93%	96.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.63%	86.00%
CHEMBL2581	P07339	Cathepsin D	82.02%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.49%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.85%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76166928
• LOTUS: LTS0132496
• wikiData: Q104170963