2-[(E)-5-[3-(hydroxymethyl)-4-methoxy-2,6-dimethylphenyl]-3-methylpent-2-enyl]benzene-1,4-diol

Details

• Internal ID: faf34191-8eff-4e62-98d0-03ed3ca0899e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(E)-5-[3-(hydroxymethyl)-4-methoxy-2,6-dimethylphenyl]-3-methylpent-2-enyl]benzene-1,4-diol
• InChI: InChI=1S/C22H28O4/c1-14(5-7-17-12-18(24)8-10-21(17)25)6-9-19-15(2)11-22(26-4)20(13-23)16(19)3/h5,8,10-12,23-25H,6-7,9,13H2,1-4H3/b14-5+
• InChI Key: DTZFUCOWUPHKLW-LHHJGKSTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₄
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.19875937 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.6758	67.58%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8785	87.85%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.8653	86.53%
OATP1B3 inhibitior	+	0.8910	89.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8100	81.00%
P-glycoprotein inhibitior	-	0.4301	43.01%
P-glycoprotein substrate	-	0.5865	58.65%
CYP3A4 substrate	+	0.5382	53.82%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	+	0.3737	37.37%
CYP3A4 inhibition	+	0.7428	74.28%
CYP2C9 inhibition	-	0.6149	61.49%
CYP2C19 inhibition	+	0.6478	64.78%
CYP2D6 inhibition	-	0.7799	77.99%
CYP1A2 inhibition	+	0.8556	85.56%
CYP2C8 inhibition	+	0.7492	74.92%
CYP inhibitory promiscuity	+	0.6329	63.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7871	78.71%
Carcinogenicity (trinary)	Non-required	0.7590	75.90%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.7699	76.99%
Skin irritation	-	0.8277	82.77%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8194	81.94%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7814	78.14%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8437	84.37%
Acute Oral Toxicity (c)	III	0.4787	47.87%
Estrogen receptor binding	+	0.9295	92.95%
Androgen receptor binding	+	0.7553	75.53%
Thyroid receptor binding	+	0.8291	82.91%
Glucocorticoid receptor binding	+	0.8050	80.50%
Aromatase binding	+	0.7387	73.87%
PPAR gamma	+	0.8557	85.57%
Honey bee toxicity	-	0.8487	84.87%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.23%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.59%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.43%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.67%	99.15%
CHEMBL4208	P20618	Proteasome component C5	90.43%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.62%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.97%	94.73%
CHEMBL2535	P11166	Glucose transporter	86.28%	98.75%
CHEMBL3194	P02766	Transthyretin	85.60%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.63%	93.10%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.76%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.23%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.23%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.12%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10021184
• LOTUS: LTS0177807
• wikiData: Q104989100