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

Details

• Internal ID: 1c0adcd2-2d2d-41cf-9e8f-d44e3758156a
• 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] 3-methylbutanoate
• InChI: InChI=1S/C20H28O4/c1-12(2)8-7-9-14(5)18-16(21)11-15(6)19(23)20(18)24-17(22)10-13(3)4/h8,11,13-14H,7,9-10H2,1-6H3
• InChI Key: SOAYZLBUJIMSNM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.8074	80.74%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9098	90.98%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6716	67.16%
P-glycoprotein inhibitior	-	0.4705	47.05%
P-glycoprotein substrate	-	0.8226	82.26%
CYP3A4 substrate	+	0.5417	54.17%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.8987	89.87%
CYP3A4 inhibition	-	0.8219	82.19%
CYP2C9 inhibition	-	0.8267	82.67%
CYP2C19 inhibition	-	0.6987	69.87%
CYP2D6 inhibition	-	0.8889	88.89%
CYP1A2 inhibition	-	0.8179	81.79%
CYP2C8 inhibition	-	0.9409	94.09%
CYP inhibitory promiscuity	-	0.8606	86.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7094	70.94%
Carcinogenicity (trinary)	Non-required	0.5923	59.23%
Eye corrosion	-	0.9607	96.07%
Eye irritation	-	0.9135	91.35%
Skin irritation	-	0.6442	64.42%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7140	71.40%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	-	0.6117	61.17%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.6711	67.11%
Acute Oral Toxicity (c)	III	0.6462	64.62%
Estrogen receptor binding	-	0.6586	65.86%
Androgen receptor binding	+	0.7108	71.08%
Thyroid receptor binding	-	0.5466	54.66%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6319	63.19%
PPAR gamma	+	0.5581	55.81%
Honey bee toxicity	-	0.8065	80.65%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9779	97.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.74%	97.21%
CHEMBL1937	Q92769	Histone deacetylase 2	90.85%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.52%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.33%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.51%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.24%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.75%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.65%	86.33%

Plants that contains it

• Acourtia runcinata

Cross-Links

• PubChem: 162844601
• LOTUS: LTS0097694
• wikiData: Q105256825