(4-Methoxy-2-methyl-3,6-dioxo-5-pentadec-10-enylcyclohexa-1,4-dien-1-yl) acetate

Details

• Internal ID: 889ed8ac-5b22-4f37-94c1-7a0770aa7865
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: (4-methoxy-2-methyl-3,6-dioxo-5-pentadec-10-enylcyclohexa-1,4-dien-1-yl) acetate
• InChI: InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(30-20(3)26)19(2)22(27)25(21)29-4/h8-9H,5-7,10-18H2,1-4H3
• InChI Key: GQGSZVZNLTULMP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₅
• Molecular Weight: 418.60 g/mol
• Exact Mass: 418.27192431 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.13
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.5789	57.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8036	80.36%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8323	83.23%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8733	87.33%
P-glycoprotein inhibitior	+	0.6836	68.36%
P-glycoprotein substrate	-	0.7876	78.76%
CYP3A4 substrate	+	0.5420	54.20%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.8898	88.98%
CYP3A4 inhibition	-	0.8300	83.00%
CYP2C9 inhibition	-	0.9014	90.14%
CYP2C19 inhibition	+	0.5059	50.59%
CYP2D6 inhibition	-	0.8559	85.59%
CYP1A2 inhibition	-	0.8325	83.25%
CYP2C8 inhibition	-	0.7169	71.69%
CYP inhibitory promiscuity	-	0.8168	81.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7686	76.86%
Carcinogenicity (trinary)	Non-required	0.6298	62.98%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.6849	68.49%
Skin irritation	-	0.7293	72.93%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8106	81.06%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.8209	82.09%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5608	56.08%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5957	59.57%
Acute Oral Toxicity (c)	III	0.6503	65.03%
Estrogen receptor binding	+	0.5843	58.43%
Androgen receptor binding	+	0.5871	58.71%
Thyroid receptor binding	-	0.7301	73.01%
Glucocorticoid receptor binding	+	0.6390	63.90%
Aromatase binding	-	0.6177	61.77%
PPAR gamma	+	0.6652	66.52%
Honey bee toxicity	-	0.9419	94.19%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7462	74.62%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.64%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.37%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.84%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.39%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.61%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.89%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.47%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.51%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	85.25%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.75%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.87%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 78385256
• LOTUS: LTS0271682
• wikiData: Q105015367