[(1R)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (2R)-2-methylbutanoate

Details

• Internal ID: cb279ff0-91dd-42bc-b914-d222c1171389
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: [(1R)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC(C)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H](C)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
• InChI: InChI=1S/C19H26O4/c1-7-12(2)18(20)22-13(3)15-10-14-8-9-19(4,5)23-16(14)11-17(15)21-6/h8-13H,7H2,1-6H3/t12-,13-/m1/s1
• InChI Key: WZARJDNCMPIIMI-CHWSQXEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.9006	90.06%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6076	60.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8854	88.54%
OATP1B3 inhibitior	+	0.9750	97.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8144	81.44%
P-glycoprotein inhibitior	-	0.6312	63.12%
P-glycoprotein substrate	-	0.7000	70.00%
CYP3A4 substrate	+	0.5737	57.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8209	82.09%
CYP3A4 inhibition	-	0.5813	58.13%
CYP2C9 inhibition	+	0.5616	56.16%
CYP2C19 inhibition	+	0.6908	69.08%
CYP2D6 inhibition	-	0.8649	86.49%
CYP1A2 inhibition	+	0.6975	69.75%
CYP2C8 inhibition	+	0.4872	48.72%
CYP inhibitory promiscuity	+	0.7752	77.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5086	50.86%
Eye corrosion	-	0.9701	97.01%
Eye irritation	-	0.7780	77.80%
Skin irritation	-	0.8250	82.50%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7669	76.69%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5214	52.14%
skin sensitisation	-	0.7473	74.73%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4543	45.43%
Acute Oral Toxicity (c)	III	0.5105	51.05%
Estrogen receptor binding	+	0.8607	86.07%
Androgen receptor binding	-	0.6991	69.91%
Thyroid receptor binding	+	0.6561	65.61%
Glucocorticoid receptor binding	-	0.5444	54.44%
Aromatase binding	+	0.7407	74.07%
PPAR gamma	+	0.5261	52.61%
Honey bee toxicity	-	0.8229	82.29%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5004	50.04%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.06%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.61%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.34%	89.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.18%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.33%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.90%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.10%	94.00%
CHEMBL2535	P11166	Glucose transporter	84.11%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.60%	89.00%

Plants that contains it

• Centromadia fitchii

Cross-Links

• PubChem: 163049360
• LOTUS: LTS0114304
• wikiData: Q105322916