2-Methyl-6-(3-methyl-2-butenyl)benzo-1,4-quinone

Details

• Internal ID: ae928bbf-2655-4ddb-8771-3df4a008de0c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C=C(C1=O)CC=C(C)C
• SMILES (Isomeric): CC1=CC(=O)C=C(C1=O)CC=C(C)C
• InChI: InChI=1S/C12H14O2/c1-8(2)4-5-10-7-11(13)6-9(3)12(10)14/h4,6-7H,5H2,1-3H3
• InChI Key: JYVIPMPFQGQYKW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• SCHEMBL24071175
• 2-methyl-6-(3-methylbut-2-enyl)-1,4-benzoquinone
• 2,5-Cyclohexadiene-1,4-dione, 2-methyl-6-(3-methyl-2-butenyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9171	91.71%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7118	71.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7229	72.29%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.9451	94.51%
CYP3A4 substrate	-	0.6343	63.43%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.9150	91.50%
CYP2C9 inhibition	-	0.7563	75.63%
CYP2C19 inhibition	-	0.6713	67.13%
CYP2D6 inhibition	-	0.8201	82.01%
CYP1A2 inhibition	-	0.7161	71.61%
CYP2C8 inhibition	-	0.9862	98.62%
CYP inhibitory promiscuity	-	0.5731	57.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6140	61.40%
Carcinogenicity (trinary)	Non-required	0.6084	60.84%
Eye corrosion	-	0.8076	80.76%
Eye irritation	+	0.9614	96.14%
Skin irritation	+	0.7163	71.63%
Skin corrosion	-	0.8596	85.96%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5361	53.61%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	+	0.9371	93.71%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5589	55.89%
Acute Oral Toxicity (c)	III	0.4861	48.61%
Estrogen receptor binding	-	0.9113	91.13%
Androgen receptor binding	-	0.5674	56.74%
Thyroid receptor binding	-	0.8255	82.55%
Glucocorticoid receptor binding	-	0.6138	61.38%
Aromatase binding	-	0.7559	75.59%
PPAR gamma	-	0.6187	61.87%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9526	95.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	90.74%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	81.73%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.08%	85.14%

Plants that contains it

• Gunnera perpensa

Cross-Links

• PubChem: 6480938
• LOTUS: LTS0168156
• wikiData: Q105137228