2-(3-Methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione

Details

• Internal ID: 945f25ae-aed0-4a56-a742-1a610ae79e32
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds
• IUPAC Name: 2-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione
• SMILES (Canonical): CC(=CCC1CC(=O)C2=CC=CC=C2C1=O)C
• SMILES (Isomeric): CC(=CCC1CC(=O)C2=CC=CC=C2C1=O)C
• InChI: InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11H,8-9H2,1-2H3
• InChI Key: CWIWSAPEOCRNMD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.43
• 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	+	0.9014	90.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8313	83.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8082	80.82%
P-glycoprotein inhibitior	-	0.9401	94.01%
P-glycoprotein substrate	-	0.8599	85.99%
CYP3A4 substrate	-	0.5551	55.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7576	75.76%
CYP3A4 inhibition	-	0.6710	67.10%
CYP2C9 inhibition	+	0.8587	85.87%
CYP2C19 inhibition	+	0.8671	86.71%
CYP2D6 inhibition	+	0.6272	62.72%
CYP1A2 inhibition	+	0.8491	84.91%
CYP2C8 inhibition	-	0.9506	95.06%
CYP inhibitory promiscuity	+	0.8893	88.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8534	85.34%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	-	0.9865	98.65%
Eye irritation	+	0.8004	80.04%
Skin irritation	-	0.5975	59.75%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	+	0.7386	73.86%
skin sensitisation	+	0.9029	90.29%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6272	62.72%
Acute Oral Toxicity (c)	III	0.5675	56.75%
Estrogen receptor binding	-	0.6840	68.40%
Androgen receptor binding	+	0.5526	55.26%
Thyroid receptor binding	-	0.5606	56.06%
Glucocorticoid receptor binding	-	0.6233	62.33%
Aromatase binding	-	0.5951	59.51%
PPAR gamma	+	0.5394	53.94%
Honey bee toxicity	-	0.9040	90.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9876	98.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.51%	91.49%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.52%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%

Plants that contains it

• Catalpa ovata

Cross-Links

• PubChem: 5320004
• NPASS: NPC296211
• LOTUS: LTS0065513
• wikiData: Q104971303