Brialmontin 1

Details

• Internal ID: e51a8e4f-6c0e-46dc-b5b1-7a81142f3ddd
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3-methoxy-2,5,6-trimethylphenyl) 2,4-dimethoxy-3,5,6-trimethylbenzoate
• SMILES (Canonical): CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C)OC)C)OC)C)OC
• SMILES (Isomeric): CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C)OC)C)OC)C)OC
• InChI: InChI=1S/C22H28O5/c1-11-10-17(24-7)15(5)20(12(11)2)27-22(23)18-13(3)14(4)19(25-8)16(6)21(18)26-9/h10H,1-9H3
• InChI Key: RTPOSGIWSAXENH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₅
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.19367399 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.78
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• Brialmontin 1
• CHEMBL1993729
• NSC-646005
• NCI60_015818

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8365	83.65%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8867	88.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5232	52.32%
P-glycoprotein inhibitior	-	0.4764	47.64%
P-glycoprotein substrate	-	0.9093	90.93%
CYP3A4 substrate	-	0.5441	54.41%
CYP2C9 substrate	-	0.7949	79.49%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.7903	79.03%
CYP2C9 inhibition	-	0.9212	92.12%
CYP2C19 inhibition	-	0.5572	55.72%
CYP2D6 inhibition	-	0.9693	96.93%
CYP1A2 inhibition	+	0.8945	89.45%
CYP2C8 inhibition	-	0.7225	72.25%
CYP inhibitory promiscuity	+	0.6587	65.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6604	66.04%
Carcinogenicity (trinary)	Non-required	0.6185	61.85%
Eye corrosion	-	0.9449	94.49%
Eye irritation	+	0.9129	91.29%
Skin irritation	-	0.8516	85.16%
Skin corrosion	-	0.9950	99.50%
Ames mutagenesis	-	0.6664	66.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5896	58.96%
Micronuclear	+	0.5307	53.07%
Hepatotoxicity	+	0.7159	71.59%
skin sensitisation	-	0.9737	97.37%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.5836	58.36%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7858	78.58%
Acute Oral Toxicity (c)	III	0.4631	46.31%
Estrogen receptor binding	+	0.7209	72.09%
Androgen receptor binding	-	0.5577	55.77%
Thyroid receptor binding	+	0.5668	56.68%
Glucocorticoid receptor binding	+	0.5808	58.08%
Aromatase binding	-	0.5689	56.89%
PPAR gamma	+	0.6028	60.28%
Honey bee toxicity	-	0.8643	86.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9898	98.98%

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	88.07%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.35%	96.09%
CHEMBL2535	P11166	Glucose transporter	86.31%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.21%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.01%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.08%	99.17%
CHEMBL2581	P07339	Cathepsin D	80.41%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 371612
• LOTUS: LTS0116399
• wikiData: Q77420066