4-[1-(3,4-Dimethoxyphenyl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol

Details

• Internal ID: 6b01eb5d-2e3d-4f1e-a9d6-28f34d56a909
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 4-[1-(3,4-dimethoxyphenyl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol
• InChI: InChI=1S/C21H28O5/c1-13(12-22)14(2)21(15-6-8-17(23)19(10-15)25-4)16-7-9-18(24-3)20(11-16)26-5/h6-11,13-14,21-23H,12H2,1-5H3
• InChI Key: PURUHRMXNLKKNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.8433	84.33%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8110	81.10%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8962	89.62%
OATP1B3 inhibitior	+	0.8486	84.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4887	48.87%
P-glycoprotein inhibitior	-	0.5885	58.85%
P-glycoprotein substrate	-	0.7364	73.64%
CYP3A4 substrate	-	0.6293	62.93%
CYP2C9 substrate	-	0.7519	75.19%
CYP2D6 substrate	-	0.6617	66.17%
CYP3A4 inhibition	-	0.6507	65.07%
CYP2C9 inhibition	-	0.6806	68.06%
CYP2C19 inhibition	+	0.5595	55.95%
CYP2D6 inhibition	-	0.7819	78.19%
CYP1A2 inhibition	+	0.6402	64.02%
CYP2C8 inhibition	-	0.8181	81.81%
CYP inhibitory promiscuity	-	0.5218	52.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7767	77.67%
Carcinogenicity (trinary)	Non-required	0.7123	71.23%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9145	91.45%
Skin irritation	-	0.8524	85.24%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7780	77.80%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6821	68.21%
skin sensitisation	-	0.7674	76.74%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7751	77.51%
Acute Oral Toxicity (c)	III	0.6694	66.94%
Estrogen receptor binding	+	0.7018	70.18%
Androgen receptor binding	+	0.7107	71.07%
Thyroid receptor binding	+	0.8153	81.53%
Glucocorticoid receptor binding	+	0.7000	70.00%
Aromatase binding	+	0.7250	72.50%
PPAR gamma	+	0.7290	72.90%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6349	63.49%
Fish aquatic toxicity	+	0.9725	97.25%

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	97.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.13%	89.62%
CHEMBL1255126	O15151	Protein Mdm4	92.69%	90.20%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.41%	99.15%
CHEMBL4208	P20618	Proteasome component C5	89.72%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.53%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.26%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.21%	98.75%
CHEMBL2581	P07339	Cathepsin D	86.61%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.57%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.49%	95.56%

Plants that contains it

• Kadsura angustifolia

Cross-Links

• PubChem: 162852013
• LOTUS: LTS0112482
• wikiData: Q105215251