2,4-Bis[2-(3,4-dimethoxyphenyl)ethenyl]oxolane

Details

• Internal ID: 1ad2e632-e7a3-4655-942f-d3a5dc252f7e
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 2,4-bis[2-(3,4-dimethoxyphenyl)ethenyl]oxolane
• InChI: InChI=1S/C24H28O5/c1-25-21-11-8-17(14-23(21)27-3)5-6-19-13-20(29-16-19)10-7-18-9-12-22(26-2)24(15-18)28-4/h5-12,14-15,19-20H,13,16H2,1-4H3
• InChI Key: SBQVFYLADYSTTR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₅
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.19367399 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.6724	67.24%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8132	81.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9396	93.96%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9853	98.53%
P-glycoprotein inhibitior	+	0.8543	85.43%
P-glycoprotein substrate	-	0.7592	75.92%
CYP3A4 substrate	-	0.5082	50.82%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	+	0.3758	37.58%
CYP3A4 inhibition	+	0.8421	84.21%
CYP2C9 inhibition	+	0.5266	52.66%
CYP2C19 inhibition	+	0.8146	81.46%
CYP2D6 inhibition	-	0.8455	84.55%
CYP1A2 inhibition	+	0.8899	88.99%
CYP2C8 inhibition	+	0.5995	59.95%
CYP inhibitory promiscuity	+	0.9508	95.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8742	87.42%
Carcinogenicity (trinary)	Non-required	0.4231	42.31%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8612	86.12%
Skin irritation	-	0.8624	86.24%
Skin corrosion	-	0.9825	98.25%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9660	96.60%
Micronuclear	+	0.5177	51.77%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6915	69.15%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7702	77.02%
Acute Oral Toxicity (c)	III	0.6538	65.38%
Estrogen receptor binding	+	0.8280	82.80%
Androgen receptor binding	+	0.7358	73.58%
Thyroid receptor binding	+	0.7459	74.59%
Glucocorticoid receptor binding	+	0.7227	72.27%
Aromatase binding	+	0.7675	76.75%
PPAR gamma	+	0.7090	70.90%
Honey bee toxicity	-	0.7547	75.47%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9752	97.52%

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	94.59%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.44%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.15%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.88%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.03%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.58%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL2487	P05067	Beta amyloid A4 protein	84.53%	96.74%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.00%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.48%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.23%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.61%	94.03%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 75041514
• LOTUS: LTS0024789
• wikiData: Q105249621