4,5-Dimethoxy-6-(1-methoxy-2-methylpropyl)benzene-1,3-diol

Details

• Internal ID: 3a3f16e3-2e09-4aa8-b62f-f88724ea2feb
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4,5-dimethoxy-6-(1-methoxy-2-methylpropyl)benzene-1,3-diol
• InChI: InChI=1S/C13H20O5/c1-7(2)11(16-3)10-8(14)6-9(15)12(17-4)13(10)18-5/h6-7,11,14-15H,1-5H3
• InChI Key: WFNRNVBWJGPMSH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₅
• Molecular Weight: 256.29 g/mol
• Exact Mass: 256.13107373 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9497	94.97%
Caco-2	+	0.6620	66.20%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7675	76.75%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9268	92.68%
P-glycoprotein inhibitior	-	0.8985	89.85%
P-glycoprotein substrate	-	0.9268	92.68%
CYP3A4 substrate	-	0.6572	65.72%
CYP2C9 substrate	-	0.7226	72.26%
CYP2D6 substrate	+	0.3712	37.12%
CYP3A4 inhibition	-	0.7295	72.95%
CYP2C9 inhibition	-	0.7490	74.90%
CYP2C19 inhibition	-	0.6964	69.64%
CYP2D6 inhibition	-	0.8823	88.23%
CYP1A2 inhibition	-	0.5974	59.74%
CYP2C8 inhibition	-	0.9432	94.32%
CYP inhibitory promiscuity	-	0.6131	61.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.6955	69.55%
Eye corrosion	-	0.6992	69.92%
Eye irritation	-	0.4862	48.62%
Skin irritation	-	0.6054	60.54%
Skin corrosion	-	0.7552	75.52%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4672	46.72%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.5733	57.33%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7514	75.14%
Acute Oral Toxicity (c)	III	0.7597	75.97%
Estrogen receptor binding	+	0.6705	67.05%
Androgen receptor binding	-	0.6135	61.35%
Thyroid receptor binding	+	0.7657	76.57%
Glucocorticoid receptor binding	+	0.5691	56.91%
Aromatase binding	-	0.5261	52.61%
PPAR gamma	+	0.6248	62.48%
Honey bee toxicity	-	0.8996	89.96%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8273	82.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.92%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.51%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.56%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.16%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.50%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.73%	98.75%

Plants that contains it

• Helichrysum drakensbergense

Cross-Links

• PubChem: 163102617
• LOTUS: LTS0151599
• wikiData: Q105304089