[2-Methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

Details

• Internal ID: 63648edd-68af-4ebf-bec6-5c585de8034d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
• InChI: InChI=1S/C17H22O4/c1-10(2)7-6-8-11(3)14-9-15(19)12(4)17(16(14)20)21-13(5)18/h7,9,11H,6,8H2,1-5H3
• InChI Key: LEFQLCXKCLPZNO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.8844	88.44%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7954	79.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7235	72.35%
P-glycoprotein substrate	-	0.8786	87.86%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.8987	89.87%
CYP3A4 inhibition	-	0.8803	88.03%
CYP2C9 inhibition	-	0.7462	74.62%
CYP2C19 inhibition	-	0.6965	69.65%
CYP2D6 inhibition	-	0.8675	86.75%
CYP1A2 inhibition	-	0.7668	76.68%
CYP2C8 inhibition	-	0.9565	95.65%
CYP inhibitory promiscuity	-	0.8077	80.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6894	68.94%
Carcinogenicity (trinary)	Non-required	0.5891	58.91%
Eye corrosion	-	0.9602	96.02%
Eye irritation	-	0.7951	79.51%
Skin irritation	-	0.6154	61.54%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6571	65.71%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5321	53.21%
skin sensitisation	-	0.5674	56.74%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6463	64.63%
Acute Oral Toxicity (c)	III	0.7562	75.62%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5421	54.21%
Thyroid receptor binding	-	0.5281	52.81%
Glucocorticoid receptor binding	+	0.6985	69.85%
Aromatase binding	-	0.6922	69.22%
PPAR gamma	+	0.5747	57.47%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9898	98.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.99%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.56%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.90%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.60%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.60%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.44%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.41%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.76%	99.17%

Plants that contains it

• Coreopsis fasciculata

Cross-Links

• PubChem: 15599831
• LOTUS: LTS0174735
• wikiData: Q105150546