Denudaquinol

Details

• Internal ID: 6bad7cb7-7076-4d15-a670-263cf80988f7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: methyl 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxyphenyl]acetate
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C(=CC(=C1)O)CC(=O)OC)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C(C(=CC(=C1)O)CC(=O)OC)O)/C)C
• InChI: InChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)8-9-15-10-17(20)11-16(19(15)22)12-18(21)23-4/h6,8,10-11,20,22H,5,7,9,12H2,1-4H3/b14-8+
• InChI Key: FJFOYRHXOZSRFV-RIYZIHGNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 1189105-40-5
• HY-N10936
• CS-0637626

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.5564	55.64%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9122	91.22%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.8486	84.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7250	72.50%
P-glycoprotein inhibitior	-	0.7424	74.24%
P-glycoprotein substrate	-	0.8680	86.80%
CYP3A4 substrate	+	0.5053	50.53%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8246	82.46%
CYP3A4 inhibition	+	0.5154	51.54%
CYP2C9 inhibition	-	0.5208	52.08%
CYP2C19 inhibition	+	0.6346	63.46%
CYP2D6 inhibition	-	0.8097	80.97%
CYP1A2 inhibition	+	0.7240	72.40%
CYP2C8 inhibition	-	0.6447	64.47%
CYP inhibitory promiscuity	-	0.5845	58.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7441	74.41%
Carcinogenicity (trinary)	Non-required	0.7267	72.67%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7804	78.04%
Skin corrosion	-	0.9745	97.45%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4722	47.22%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6498	64.98%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5794	57.94%
Acute Oral Toxicity (c)	III	0.4041	40.41%
Estrogen receptor binding	+	0.8539	85.39%
Androgen receptor binding	+	0.6141	61.41%
Thyroid receptor binding	+	0.6414	64.14%
Glucocorticoid receptor binding	+	0.8732	87.32%
Aromatase binding	+	0.6378	63.78%
PPAR gamma	+	0.9057	90.57%
Honey bee toxicity	-	0.9019	90.19%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
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	99.06%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.36%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.29%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.35%	90.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.20%	92.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.97%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.25%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.19%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.63%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.56%	96.00%

Plants that contains it

• Magnolia denudata

Cross-Links

• PubChem: 102025310
• NPASS: NPC177247
• LOTUS: LTS0067986
• wikiData: Q104996026