1,2,4-Trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)cyclobutyl]benzene

Details

• Internal ID: 490ab359-54be-4b7f-8f2a-bc44fb313630
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1,2,4-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)cyclobutyl]benzene
• SMILES (Canonical): COC1=CC(=C(C=C1C2CCC2C3=CC(=C(C=C3OC)OC)OC)OC)OC
• SMILES (Isomeric): COC1=CC(=C(C=C1C2CCC2C3=CC(=C(C=C3OC)OC)OC)OC)OC
• InChI: InChI=1S/C22H28O6/c1-23-17-11-21(27-5)19(25-3)9-15(17)13-7-8-14(13)16-10-20(26-4)22(28-6)12-18(16)24-2/h9-14H,7-8H2,1-6H3
• InChI Key: JSEZFCVVWRJUJW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.40
• 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	+	0.9919	99.19%
Caco-2	+	0.9356	93.56%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8851	88.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8725	87.25%
P-glycoprotein inhibitior	+	0.8089	80.89%
P-glycoprotein substrate	-	0.9068	90.68%
CYP3A4 substrate	-	0.6268	62.68%
CYP2C9 substrate	+	0.5820	58.20%
CYP2D6 substrate	+	0.5132	51.32%
CYP3A4 inhibition	-	0.5609	56.09%
CYP2C9 inhibition	-	0.8268	82.68%
CYP2C19 inhibition	+	0.6079	60.79%
CYP2D6 inhibition	-	0.9588	95.88%
CYP1A2 inhibition	+	0.7292	72.92%
CYP2C8 inhibition	-	0.7319	73.19%
CYP inhibitory promiscuity	+	0.7237	72.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7043	70.43%
Carcinogenicity (trinary)	Non-required	0.4742	47.42%
Eye corrosion	-	0.9576	95.76%
Eye irritation	-	0.8569	85.69%
Skin irritation	-	0.8062	80.62%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8524	85.24%
Micronuclear	-	0.6926	69.26%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	-	0.9019	90.19%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.5652	56.52%
Acute Oral Toxicity (c)	III	0.6554	65.54%
Estrogen receptor binding	+	0.8676	86.76%
Androgen receptor binding	+	0.5327	53.27%
Thyroid receptor binding	+	0.8009	80.09%
Glucocorticoid receptor binding	+	0.8038	80.38%
Aromatase binding	-	0.6220	62.20%
PPAR gamma	-	0.5489	54.89%
Honey bee toxicity	-	0.8970	89.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9486	94.86%

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	94.91%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.68%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.09%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.61%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.45%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.99%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.93%	92.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.52%	99.18%

Plants that contains it

• Duguetia staudtii
• Peperomia pellucida

Cross-Links

• PubChem: 10000325
• NPASS: NPC43940
• LOTUS: LTS0025917
• wikiData: Q105134302