3-(3,4-Dimethoxyphenyl)-4-(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene

Details

• Internal ID: 7063fe25-d688-41d1-9e49-60a4e80a847d
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-4-(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene
• InChI: InChI=1S/C25H30O5/c1-26-21-13-12-17(14-23(21)28-3)18-10-8-6-7-9-11-19(18)20-15-24(29-4)25(30-5)16-22(20)27-2/h8-16,18-19H,6-7H2,1-5H3
• InChI Key: IWWCDRYEUXVJDV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₅
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.20932405 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.50
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8667	86.67%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7892	78.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9744	97.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9705	97.05%
P-glycoprotein inhibitior	+	0.8742	87.42%
P-glycoprotein substrate	-	0.7813	78.13%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	+	0.4292	42.92%
CYP3A4 inhibition	+	0.6509	65.09%
CYP2C9 inhibition	-	0.7787	77.87%
CYP2C19 inhibition	-	0.5293	52.93%
CYP2D6 inhibition	-	0.9562	95.62%
CYP1A2 inhibition	+	0.8554	85.54%
CYP2C8 inhibition	-	0.5687	56.87%
CYP inhibitory promiscuity	+	0.8933	89.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7991	79.91%
Carcinogenicity (trinary)	Non-required	0.4715	47.15%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.9287	92.87%
Skin irritation	-	0.8170	81.70%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9121	91.21%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6146	61.46%
Acute Oral Toxicity (c)	III	0.6035	60.35%
Estrogen receptor binding	+	0.7381	73.81%
Androgen receptor binding	-	0.6710	67.10%
Thyroid receptor binding	+	0.7502	75.02%
Glucocorticoid receptor binding	+	0.7463	74.63%
Aromatase binding	-	0.5341	53.41%
PPAR gamma	+	0.5824	58.24%
Honey bee toxicity	-	0.9049	90.49%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9809	98.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.39%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.11%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.76%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.27%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.79%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.55%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.85%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.46%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.21%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.06%	93.99%
CHEMBL2535	P11166	Glucose transporter	82.54%	98.75%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.88%	85.49%
CHEMBL3438	Q05513	Protein kinase C zeta	80.41%	88.48%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 75041515
• LOTUS: LTS0220492
• wikiData: Q105121927