5-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: bb80d344-3c80-4059-837a-30c6c23207e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 5-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC(=CCCC(=CCC1=CC(=O)C(=C(C1=O)OC)OC)C)C
• SMILES (Isomeric): CC(=CCC/C(=C\CC1=CC(=O)C(=C(C1=O)OC)OC)/C)C
• InChI: InChI=1S/C18H24O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)17(21-4)18(22-5)16(14)20/h7,9,11H,6,8,10H2,1-5H3/b13-9-
• InChI Key: BSELXFHKFDEFLW-LCYFTJDESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.9389	93.89%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8577	85.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7313	73.13%
P-glycoprotein inhibitior	-	0.4783	47.83%
P-glycoprotein substrate	-	0.8908	89.08%
CYP3A4 substrate	-	0.5337	53.37%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.8308	83.08%
CYP2C9 inhibition	-	0.8028	80.28%
CYP2C19 inhibition	-	0.6101	61.01%
CYP2D6 inhibition	-	0.8778	87.78%
CYP1A2 inhibition	-	0.7625	76.25%
CYP2C8 inhibition	-	0.9457	94.57%
CYP inhibitory promiscuity	-	0.8407	84.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7714	77.14%
Carcinogenicity (trinary)	Non-required	0.6448	64.48%
Eye corrosion	-	0.9658	96.58%
Eye irritation	-	0.8256	82.56%
Skin irritation	-	0.6930	69.30%
Skin corrosion	-	0.9842	98.42%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7164	71.64%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5370	53.70%
skin sensitisation	-	0.6973	69.73%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5830	58.30%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5143	51.43%
Acute Oral Toxicity (c)	III	0.7807	78.07%
Estrogen receptor binding	+	0.6311	63.11%
Androgen receptor binding	-	0.5345	53.45%
Thyroid receptor binding	+	0.5206	52.06%
Glucocorticoid receptor binding	+	0.7194	71.94%
Aromatase binding	-	0.5534	55.34%
PPAR gamma	+	0.5711	57.11%
Honey bee toxicity	-	0.8529	85.29%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.90%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.18%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.62%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	82.02%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.65%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21777927
• LOTUS: LTS0075353
• wikiData: Q104945202