2-(3-Hydroxy-3,7-dimethylocta-1,6-dienyl)benzene-1,4-diol

Details

• Internal ID: 9bebbc02-592d-41e4-9906-6ce7f8bdefc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-(3-hydroxy-3,7-dimethylocta-1,6-dienyl)benzene-1,4-diol
• InChI: InChI=1S/C16H22O3/c1-12(2)5-4-9-16(3,19)10-8-13-11-14(17)6-7-15(13)18/h5-8,10-11,17-19H,4,9H2,1-3H3
• InChI Key: LYEFFNNYUIQXHS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7280	72.80%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7555	75.55%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8746	87.46%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4790	47.90%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.8525	85.25%
CYP3A4 substrate	-	0.5549	55.49%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7200	72.00%
CYP3A4 inhibition	-	0.5388	53.88%
CYP2C9 inhibition	-	0.6366	63.66%
CYP2C19 inhibition	-	0.6451	64.51%
CYP2D6 inhibition	-	0.8517	85.17%
CYP1A2 inhibition	-	0.5846	58.46%
CYP2C8 inhibition	-	0.6660	66.60%
CYP inhibitory promiscuity	+	0.5052	50.52%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7239	72.39%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.6398	63.98%
Skin irritation	-	0.5930	59.30%
Skin corrosion	-	0.9134	91.34%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5087	50.87%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5019	50.19%
skin sensitisation	+	0.8076	80.76%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5571	55.71%
Acute Oral Toxicity (c)	III	0.8039	80.39%
Estrogen receptor binding	+	0.7771	77.71%
Androgen receptor binding	-	0.5416	54.16%
Thyroid receptor binding	+	0.7102	71.02%
Glucocorticoid receptor binding	+	0.6854	68.54%
Aromatase binding	+	0.5237	52.37%
PPAR gamma	+	0.8216	82.16%
Honey bee toxicity	-	0.8947	89.47%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	97.53%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.44%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.55%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.60%	90.93%
CHEMBL242	Q92731	Estrogen receptor beta	87.40%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.14%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.90%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.83%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.81%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.04%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.81%	89.62%

Plants that contains it

• Cordia alliodora

Cross-Links

• PubChem: 72728558
• LOTUS: LTS0139451
• wikiData: Q105159248