Methyl 5-(5,5,8a-trimethyl-2,6-dioxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate

Details

• Internal ID: 33f5beca-ea25-4110-a14b-30cb745e38bf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 5-(5,5,8a-trimethyl-2,6-dioxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate
• InChI: InChI=1S/C20H30O4/c1-13(12-18(23)24-5)6-7-14-15(21)8-9-16-19(2,3)17(22)10-11-20(14,16)4/h12,14,16H,6-11H2,1-5H3
• InChI Key: RLSAQUYQTNBTEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8185	81.85%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8430	84.30%
OATP2B1 inhibitior	-	0.8661	86.61%
OATP1B1 inhibitior	+	0.8792	87.92%
OATP1B3 inhibitior	+	0.8282	82.82%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7835	78.35%
P-glycoprotein inhibitior	-	0.5170	51.70%
P-glycoprotein substrate	-	0.7102	71.02%
CYP3A4 substrate	+	0.6412	64.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.6640	66.40%
CYP2C9 inhibition	-	0.8667	86.67%
CYP2C19 inhibition	-	0.8534	85.34%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.9317	93.17%
CYP2C8 inhibition	-	0.6696	66.96%
CYP inhibitory promiscuity	-	0.8219	82.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8963	89.63%
Carcinogenicity (trinary)	Non-required	0.6684	66.84%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.8469	84.69%
Skin irritation	-	0.6203	62.03%
Skin corrosion	-	0.9841	98.41%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8309	83.09%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.7198	71.98%
skin sensitisation	-	0.6336	63.36%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4596	45.96%
Acute Oral Toxicity (c)	III	0.8378	83.78%
Estrogen receptor binding	+	0.7444	74.44%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	+	0.6331	63.31%
Glucocorticoid receptor binding	+	0.6462	64.62%
Aromatase binding	+	0.5433	54.33%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7858	78.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.51%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.95%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.08%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.57%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.66%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.65%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.52%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.11%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.87%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.51%	100.00%

Plants that contains it

• Ayapana amygdalina

Cross-Links

• PubChem: 162927869
• LOTUS: LTS0268856
• wikiData: Q105240483