Methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate

Details

• Internal ID: 011dac6a-9650-44b4-9979-4c33f97215e9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate
• InChI: InChI=1S/C18H22O3/c1-12(2)6-7-13-10-15(17(19)20-5)11-14-8-9-18(3,4)21-16(13)14/h6,8-11H,7H2,1-5H3
• InChI Key: RRVJCPRGSRFXLA-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₃
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 3
• 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	+	0.9959	99.59%
Caco-2	+	0.9044	90.44%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7783	77.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8375	83.75%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4862	48.62%
P-glycoprotein inhibitior	-	0.7237	72.37%
P-glycoprotein substrate	-	0.7005	70.05%
CYP3A4 substrate	+	0.5715	57.15%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.7705	77.05%
CYP3A4 inhibition	-	0.7857	78.57%
CYP2C9 inhibition	+	0.5141	51.41%
CYP2C19 inhibition	+	0.7881	78.81%
CYP2D6 inhibition	-	0.7457	74.57%
CYP1A2 inhibition	+	0.6846	68.46%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.9033	90.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8031	80.31%
Carcinogenicity (trinary)	Non-required	0.6746	67.46%
Eye corrosion	-	0.9683	96.83%
Eye irritation	+	0.7923	79.23%
Skin irritation	-	0.6947	69.47%
Skin corrosion	-	0.9795	97.95%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8312	83.12%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5289	52.89%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5874	58.74%
Acute Oral Toxicity (c)	III	0.7649	76.49%
Estrogen receptor binding	+	0.7598	75.98%
Androgen receptor binding	-	0.7505	75.05%
Thyroid receptor binding	-	0.5062	50.62%
Glucocorticoid receptor binding	+	0.5839	58.39%
Aromatase binding	+	0.7163	71.63%
PPAR gamma	+	0.5628	56.28%
Honey bee toxicity	-	0.8463	84.63%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9830	98.30%

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	98.76%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.44%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.96%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.20%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.76%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.29%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.17%	99.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.00%	85.30%
CHEMBL4208	P20618	Proteasome component C5	87.20%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.11%	96.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.71%	97.28%

Plants that contains it

• Piper aduncum

Cross-Links

• PubChem: 15391024
• LOTUS: LTS0070732
• wikiData: Q105244372