2-Methyl-5-(3-methylbut-2-enyl)1,4-benzoquinone

Details

• Internal ID: a172cc5a-1948-4554-b3aa-10b4c8be0658
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)CC=C(C)C
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)CC=C(C)C
• InChI: InChI=1S/C12H14O2/c1-8(2)4-5-10-7-11(13)9(3)6-12(10)14/h4,6-7H,5H2,1-3H3
• InChI Key: YCSMZEWZDVVFCU-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

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	+	0.7809	78.09%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7688	76.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8372	83.72%
P-glycoprotein inhibitior	-	0.9692	96.92%
P-glycoprotein substrate	-	0.9585	95.85%
CYP3A4 substrate	-	0.6310	63.10%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.9033	90.33%
CYP2C9 inhibition	-	0.7772	77.72%
CYP2C19 inhibition	-	0.6715	67.15%
CYP2D6 inhibition	-	0.7973	79.73%
CYP1A2 inhibition	-	0.7030	70.30%
CYP2C8 inhibition	-	0.9880	98.80%
CYP inhibitory promiscuity	-	0.5686	56.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6151	61.51%
Carcinogenicity (trinary)	Non-required	0.6491	64.91%
Eye corrosion	-	0.7215	72.15%
Eye irritation	+	0.9284	92.84%
Skin irritation	+	0.7297	72.97%
Skin corrosion	-	0.7991	79.91%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6003	60.03%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.9426	94.26%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5687	56.87%
Acute Oral Toxicity (c)	II	0.4949	49.49%
Estrogen receptor binding	-	0.7934	79.34%
Androgen receptor binding	-	0.7941	79.41%
Thyroid receptor binding	-	0.8325	83.25%
Glucocorticoid receptor binding	-	0.6779	67.79%
Aromatase binding	+	0.5642	56.42%
PPAR gamma	-	0.7606	76.06%
Honey bee toxicity	-	0.9183	91.83%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9483	94.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.88%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.72%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.10%	91.11%

Plants that contains it

• Pyrola media

Cross-Links

• PubChem: 101935235
• LOTUS: LTS0190849
• wikiData: Q105346462