6-[(1R)-1-methoxyethyl]-2,2-dimethylchromen-7-ol

Details

• Internal ID: 7b6c44ac-e2bf-4e70-9dda-56bee5cc76e9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6-[(1R)-1-methoxyethyl]-2,2-dimethylchromen-7-ol
• SMILES (Canonical): CC(C1=C(C=C2C(=C1)C=CC(O2)(C)C)O)OC
• SMILES (Isomeric): C[C@H](C1=C(C=C2C(=C1)C=CC(O2)(C)C)O)OC
• InChI: InChI=1S/C14H18O3/c1-9(16-4)11-7-10-5-6-14(2,3)17-13(10)8-12(11)15/h5-9,15H,1-4H3/t9-/m1/s1
• InChI Key: PLNWJMMDJUGXBF-SECBINFHSA-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: 2.50
• Atomic LogP (AlogP): 3.28
• 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	+	0.8479	84.79%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7112	71.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.9898	98.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8221	82.21%
P-glycoprotein inhibitior	-	0.9246	92.46%
P-glycoprotein substrate	-	0.8401	84.01%
CYP3A4 substrate	-	0.5127	51.27%
CYP2C9 substrate	+	0.6108	61.08%
CYP2D6 substrate	-	0.6838	68.38%
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	-	0.6910	69.10%
CYP inhibitory promiscuity	+	0.6977	69.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5218	52.18%
Eye corrosion	-	0.9596	95.96%
Eye irritation	+	0.7443	74.43%
Skin irritation	-	0.6791	67.91%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5805	58.05%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.7112	71.12%
skin sensitisation	-	0.7631	76.31%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4514	45.14%
Acute Oral Toxicity (c)	III	0.5273	52.73%
Estrogen receptor binding	+	0.6943	69.43%
Androgen receptor binding	-	0.8414	84.14%
Thyroid receptor binding	+	0.6850	68.50%
Glucocorticoid receptor binding	-	0.6481	64.81%
Aromatase binding	-	0.6289	62.89%
PPAR gamma	+	0.6193	61.93%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.85%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL4208	P20618	Proteasome component C5	85.42%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.08%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.61%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.45%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.79%	85.14%

Plants that contains it

• Ageratina pichinchensis

Cross-Links

• PubChem: 162913404
• LOTUS: LTS0254212
• wikiData: Q105211074