1-(6-Methoxy-2,2-dimethylchromen-5-yl)ethanol

Details

• Internal ID: 689c7096-609a-483f-b9ee-dbb558b1eb7a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(6-methoxy-2,2-dimethylchromen-5-yl)ethanol
• SMILES (Canonical): CC(C1=C(C=CC2=C1C=CC(O2)(C)C)OC)O
• SMILES (Isomeric): CC(C1=C(C=CC2=C1C=CC(O2)(C)C)OC)O
• InChI: InChI=1S/C14H18O3/c1-9(15)13-10-7-8-14(2,3)17-11(10)5-6-12(13)16-4/h5-9,15H,1-4H3
• InChI Key: OXOGIMIQUUDLGO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.8738	87.38%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7112	71.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.9898	98.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6598	65.98%
P-glycoprotein inhibitior	-	0.8975	89.75%
P-glycoprotein substrate	-	0.8497	84.97%
CYP3A4 substrate	-	0.5170	51.70%
CYP2C9 substrate	-	0.6243	62.43%
CYP2D6 substrate	+	0.3649	36.49%
CYP3A4 inhibition	-	0.6822	68.22%
CYP2C9 inhibition	-	0.6575	65.75%
CYP2C19 inhibition	+	0.8168	81.68%
CYP2D6 inhibition	-	0.7723	77.23%
CYP1A2 inhibition	+	0.8501	85.01%
CYP2C8 inhibition	-	0.7543	75.43%
CYP inhibitory promiscuity	+	0.6977	69.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5218	52.18%
Eye corrosion	-	0.9596	95.96%
Eye irritation	+	0.5851	58.51%
Skin irritation	-	0.6791	67.91%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6771	67.71%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.6051	60.51%
skin sensitisation	-	0.7631	76.31%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5273	52.73%
Estrogen receptor binding	-	0.5214	52.14%
Androgen receptor binding	-	0.7304	73.04%
Thyroid receptor binding	+	0.5801	58.01%
Glucocorticoid receptor binding	-	0.7307	73.07%
Aromatase binding	-	0.5909	59.09%
PPAR gamma	+	0.7672	76.72%
Honey bee toxicity	-	0.9052	90.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8899	88.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.15%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.50%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	88.40%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.10%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.64%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.62%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.82%	94.00%

Plants that contains it

• Stevia mercedensis

Cross-Links

• PubChem: 91664793
• LOTUS: LTS0264169
• wikiData: Q105202818