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

Details

• Internal ID: 461588ed-bd31-46a9-af34-c0730fd139ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O4/c1-7-13(4)20(23)24-19-17(14(5)10-8-9-12(2)3)16(21)11-15(6)18(19)22/h7,9,11,14H,8,10H2,1-6H3
• InChI Key: OBTWBJMRELUMJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.8635	86.35%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7954	79.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8954	89.54%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7917	79.17%
P-glycoprotein inhibitior	-	0.4735	47.35%
P-glycoprotein substrate	-	0.8452	84.52%
CYP3A4 substrate	+	0.5408	54.08%
CYP2C9 substrate	-	0.5714	57.14%
CYP2D6 substrate	-	0.9035	90.35%
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	-	0.9449	94.49%
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	-	0.9136	91.36%
Skin irritation	-	0.6154	61.54%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8265	82.65%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	-	0.5674	56.74%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6806	68.06%
Acute Oral Toxicity (c)	III	0.7562	75.62%
Estrogen receptor binding	+	0.5445	54.45%
Androgen receptor binding	+	0.6628	66.28%
Thyroid receptor binding	-	0.5416	54.16%
Glucocorticoid receptor binding	-	0.4639	46.39%
Aromatase binding	-	0.6985	69.85%
PPAR gamma	+	0.6860	68.60%
Honey bee toxicity	-	0.7655	76.55%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
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	96.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.63%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	91.27%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.03%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.40%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.53%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.39%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.89%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.37%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.60%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.43%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.70%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.63%	91.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.58%	93.03%

Plants that contains it

• Acourtia mexicana

Cross-Links

• PubChem: 162915869
• LOTUS: LTS0104889
• wikiData: Q105189170