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

Details

• Internal ID: 87b2dec6-b4a7-49d0-989a-0d110a12e6cf
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene
• InChI: InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)17-11-9-7-8-10-12-18(17)20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3
• InChI Key: JWIMEQBYSVVARU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₆
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.21988874 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 6
• 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	+	0.9963	99.63%
Caco-2	+	0.8549	85.49%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7892	78.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9744	97.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9883	98.83%
P-glycoprotein inhibitior	+	0.9150	91.50%
P-glycoprotein substrate	-	0.8514	85.14%
CYP3A4 substrate	-	0.5723	57.23%
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	-	0.8055	80.55%
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	-	0.9277	92.77%
Skin irritation	-	0.8170	81.70%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8910	89.10%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.8643	86.43%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5620	56.20%
Acute Oral Toxicity (c)	III	0.6035	60.35%
Estrogen receptor binding	+	0.8221	82.21%
Androgen receptor binding	-	0.6283	62.83%
Thyroid receptor binding	+	0.7484	74.84%
Glucocorticoid receptor binding	+	0.8209	82.09%
Aromatase binding	+	0.5459	54.59%
PPAR gamma	+	0.6483	64.83%
Honey bee toxicity	-	0.8576	85.76%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
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	95.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.46%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.31%	92.94%
CHEMBL4208	P20618	Proteasome component C5	85.48%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.63%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.52%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.25%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.63%	98.75%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 75041516
• LOTUS: LTS0077316
• wikiData: Q105136176