6-Ethenyl-5,7,8-trimethoxy-2,2-dimethylchromene

Details

• Internal ID: 900bc517-6980-46e6-ba38-8ab5f2e7d56c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6-ethenyl-5,7,8-trimethoxy-2,2-dimethylchromene
• SMILES (Canonical): CC1(C=CC2=C(O1)C(=C(C(=C2OC)C=C)OC)OC)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C(=C(C(=C2OC)C=C)OC)OC)C
• InChI: InChI=1S/C16H20O4/c1-7-10-12(17-4)11-8-9-16(2,3)20-14(11)15(19-6)13(10)18-5/h7-9H,1H2,2-6H3
• InChI Key: XZIOPFMMPJWBCF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.13615911 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.8365	83.65%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5089	50.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9880	98.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6158	61.58%
P-glycoprotein inhibitior	-	0.8926	89.26%
P-glycoprotein substrate	-	0.9066	90.66%
CYP3A4 substrate	-	0.5160	51.60%
CYP2C9 substrate	+	0.6147	61.47%
CYP2D6 substrate	+	0.3460	34.60%
CYP3A4 inhibition	+	0.8731	87.31%
CYP2C9 inhibition	-	0.8469	84.69%
CYP2C19 inhibition	+	0.7941	79.41%
CYP2D6 inhibition	-	0.7529	75.29%
CYP1A2 inhibition	+	0.8832	88.32%
CYP2C8 inhibition	-	0.7446	74.46%
CYP inhibitory promiscuity	+	0.7581	75.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5417	54.17%
Eye corrosion	-	0.9620	96.20%
Eye irritation	+	0.9226	92.26%
Skin irritation	-	0.7551	75.51%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3900	39.00%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5011	50.11%
skin sensitisation	-	0.7254	72.54%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7145	71.45%
Acute Oral Toxicity (c)	II	0.5515	55.15%
Estrogen receptor binding	+	0.8325	83.25%
Androgen receptor binding	-	0.6625	66.25%
Thyroid receptor binding	+	0.6843	68.43%
Glucocorticoid receptor binding	-	0.5825	58.25%
Aromatase binding	+	0.5233	52.33%
PPAR gamma	+	0.5468	54.68%
Honey bee toxicity	-	0.7169	71.69%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9580	95.80%

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	93.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.46%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.87%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.16%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.15%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.57%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.01%	92.88%

Plants that contains it

• Melicope pteleifolia

Cross-Links

• PubChem: 85723418
• LOTUS: LTS0202058
• wikiData: Q105344965