1-[4-[(3,7-Dimethyl-2,6-octadienyl)oxy]-2,6-dihydroxyphenyl]-2-hydroxyethanone

Details

• Internal ID: 62295d3e-f0a4-45ac-9507-9fc991ad1403
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxyphenyl]-2-hydroxyethanone
• InChI: InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-14-9-15(20)18(16(21)10-14)17(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3
• InChI Key: HRBQGYXWJRGACU-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9672	96.72%
Caco-2	+	0.6450	64.50%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8993	89.93%
OATP2B1 inhibitior	-	0.5751	57.51%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.8928	89.28%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5881	58.81%
BSEP inhibitior	-	0.4591	45.91%
P-glycoprotein inhibitior	-	0.7394	73.94%
P-glycoprotein substrate	-	0.9055	90.55%
CYP3A4 substrate	-	0.5064	50.64%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8169	81.69%
CYP3A4 inhibition	+	0.5513	55.13%
CYP2C9 inhibition	-	0.6446	64.46%
CYP2C19 inhibition	+	0.5100	51.00%
CYP2D6 inhibition	-	0.8029	80.29%
CYP1A2 inhibition	+	0.7208	72.08%
CYP2C8 inhibition	-	0.7200	72.00%
CYP inhibitory promiscuity	-	0.6826	68.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8150	81.50%
Carcinogenicity (trinary)	Non-required	0.7116	71.16%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.7220	72.20%
Skin irritation	-	0.7545	75.45%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6775	67.75%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6092	60.92%
skin sensitisation	-	0.5523	55.23%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6474	64.74%
Acute Oral Toxicity (c)	III	0.6560	65.60%
Estrogen receptor binding	+	0.8682	86.82%
Androgen receptor binding	+	0.6000	60.00%
Thyroid receptor binding	+	0.5388	53.88%
Glucocorticoid receptor binding	+	0.7271	72.71%
Aromatase binding	+	0.8261	82.61%
PPAR gamma	+	0.9038	90.38%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9886	98.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.46%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.76%	94.73%
CHEMBL4208	P20618	Proteasome component C5	89.97%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.77%	93.10%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.78%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.61%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.54%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.50%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.01%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.66%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%

Plants that contains it

• Melicope semecarpifolia

Cross-Links

• PubChem: 129834861
• LOTUS: LTS0241368
• wikiData: Q105032566