2,2-Dimethyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene

Details

• Internal ID: 9f51eae4-9241-416c-938a-f3e0754042b6
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2,2-dimethyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene
• InChI: InChI=1S/C22H24O4/c1-22(2)11-10-17-12-15(8-9-18(17)26-22)6-7-16-13-19(23-3)21(25-5)20(14-16)24-4/h6-14H,1-5H3
• InChI Key: ONDYGGPSUYANQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₄
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.16745924 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.07
• 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	+	0.9887	98.87%
Caco-2	+	0.8476	84.76%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5383	53.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9397	93.97%
OATP1B3 inhibitior	+	0.9935	99.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9027	90.27%
P-glycoprotein inhibitior	+	0.7944	79.44%
P-glycoprotein substrate	-	0.8568	85.68%
CYP3A4 substrate	+	0.5545	55.45%
CYP2C9 substrate	+	0.6147	61.47%
CYP2D6 substrate	+	0.3460	34.60%
CYP3A4 inhibition	+	0.7610	76.10%
CYP2C9 inhibition	-	0.8586	85.86%
CYP2C19 inhibition	+	0.8158	81.58%
CYP2D6 inhibition	-	0.7069	70.69%
CYP1A2 inhibition	+	0.9099	90.99%
CYP2C8 inhibition	+	0.7439	74.39%
CYP inhibitory promiscuity	+	0.7965	79.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4833	48.33%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.6637	66.37%
Skin irritation	-	0.8021	80.21%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8397	83.97%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5487	54.87%
skin sensitisation	-	0.8069	80.69%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5932	59.32%
Acute Oral Toxicity (c)	II	0.4960	49.60%
Estrogen receptor binding	+	0.9299	92.99%
Androgen receptor binding	+	0.7200	72.00%
Thyroid receptor binding	+	0.8199	81.99%
Glucocorticoid receptor binding	+	0.7048	70.48%
Aromatase binding	+	0.6387	63.87%
PPAR gamma	+	0.6581	65.81%
Honey bee toxicity	-	0.8071	80.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9594	95.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.62%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.35%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.39%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.34%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.01%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.70%	97.14%
CHEMBL4208	P20618	Proteasome component C5	82.68%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.91%	90.24%
CHEMBL3194	P02766	Transthyretin	81.07%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.45%	93.99%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.06%	89.50%

Plants that contains it

• Deguelia rufescens

Cross-Links

• PubChem: 85812338
• LOTUS: LTS0253513
• wikiData: Q105194616