1-Ketoaethiopinone

Details

• Internal ID: daffa109-9c37-4305-a48a-840284ac7249
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 7-methyl-8-(4-methylpent-4-enoyl)-3-propan-2-ylnaphthalene-1,2-dione
• InChI: InChI=1S/C20H22O3/c1-11(2)6-9-16(21)17-13(5)7-8-14-10-15(12(3)4)19(22)20(23)18(14)17/h7-8,10,12H,1,6,9H2,2-5H3
• InChI Key: QBFJRHHNMGXMEF-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₃
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.15689456 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 105062-36-0
• 7-methyl-8-(4-methylpent-4-enoyl)-3-propan-2-ylnaphthalene-1,2-dione
• HY-N10777
• AKOS040736401
• FS-7611
• CS-0636021

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8225	82.25%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7225	72.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6849	68.49%
P-glycoprotein inhibitior	-	0.7419	74.19%
P-glycoprotein substrate	-	0.7781	77.81%
CYP3A4 substrate	-	0.5141	51.41%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8345	83.45%
CYP3A4 inhibition	-	0.7113	71.13%
CYP2C9 inhibition	+	0.7422	74.22%
CYP2C19 inhibition	+	0.6774	67.74%
CYP2D6 inhibition	-	0.8075	80.75%
CYP1A2 inhibition	+	0.7803	78.03%
CYP2C8 inhibition	-	0.8049	80.49%
CYP inhibitory promiscuity	+	0.6082	60.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9218	92.18%
Carcinogenicity (trinary)	Non-required	0.6076	60.76%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7098	70.98%
Skin irritation	-	0.6216	62.16%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6589	65.89%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5021	50.21%
skin sensitisation	+	0.6714	67.14%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6295	62.95%
Estrogen receptor binding	-	0.5115	51.15%
Androgen receptor binding	+	0.5369	53.69%
Thyroid receptor binding	-	0.5050	50.50%
Glucocorticoid receptor binding	+	0.7551	75.51%
Aromatase binding	-	0.5620	56.20%
PPAR gamma	+	0.7550	75.50%
Honey bee toxicity	-	0.9160	91.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.88%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.33%	85.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.99%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.73%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.85%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.95%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.98%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.15%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.57%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.54%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.36%	93.56%

Plants that contains it

• Salvia argentea
• Salvia candidissima
• Salvia montbretii
• Salvia sclarea

Cross-Links

• PubChem: 11983338
• LOTUS: LTS0177549
• wikiData: Q104401939