(7-methoxy-2,2-dimethylchromen-6-yl) (E)-2-methylbut-2-enoate

Details

• Internal ID: 09ebd4e8-a72f-452f-84a0-354ae114da5a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (7-methoxy-2,2-dimethylchromen-6-yl) (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
• SMILES (Isomeric): C/C=C(\C)/C(=O)OC1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
• InChI: InChI=1S/C17H20O4/c1-6-11(2)16(18)20-15-9-12-7-8-17(3,4)21-13(12)10-14(15)19-5/h6-10H,1-5H3/b11-6+
• InChI Key: PVFJOSVRFUYPME-IZZDOVSWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.9487	94.87%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6590	65.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8940	89.40%
OATP1B3 inhibitior	+	0.9745	97.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7841	78.41%
P-glycoprotein inhibitior	-	0.6485	64.85%
P-glycoprotein substrate	-	0.7618	76.18%
CYP3A4 substrate	+	0.5596	55.96%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	+	0.6803	68.03%
CYP2C9 inhibition	-	0.8201	82.01%
CYP2C19 inhibition	+	0.9213	92.13%
CYP2D6 inhibition	-	0.8118	81.18%
CYP1A2 inhibition	+	0.7992	79.92%
CYP2C8 inhibition	-	0.6055	60.55%
CYP inhibitory promiscuity	+	0.8106	81.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9618	96.18%
Carcinogenicity (trinary)	Non-required	0.4643	46.43%
Eye corrosion	-	0.9758	97.58%
Eye irritation	+	0.7929	79.29%
Skin irritation	-	0.7373	73.73%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7866	78.66%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5112	51.12%
skin sensitisation	-	0.7454	74.54%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7136	71.36%
Acute Oral Toxicity (c)	III	0.6153	61.53%
Estrogen receptor binding	+	0.9042	90.42%
Androgen receptor binding	-	0.8087	80.87%
Thyroid receptor binding	+	0.7939	79.39%
Glucocorticoid receptor binding	-	0.5277	52.77%
Aromatase binding	+	0.6842	68.42%
PPAR gamma	+	0.5370	53.70%
Honey bee toxicity	-	0.7269	72.69%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9784	97.84%

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	96.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.38%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.16%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.84%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.43%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.76%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.67%	91.07%
CHEMBL2581	P07339	Cathepsin D	85.28%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.95%	89.50%
CHEMBL2535	P11166	Glucose transporter	81.83%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.43%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.14%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.72%	96.95%

Plants that contains it

• Ageratum conyzoides

Cross-Links

• PubChem: 101606384
• LOTUS: LTS0006007
• wikiData: Q103787110