methyl 5-(6-hydroxy-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate

Details

• Internal ID: aa4248c4-f5e3-4f8e-b01b-a6d94da56cf3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 5-(6-hydroxy-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
• InChI: InChI=1S/C20H32O4/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/h12,14,16-17,22H,6-11H2,1-5H3
• InChI Key: JALUKZVNCFBPCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.67
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.7679	76.79%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8794	87.94%
OATP2B1 inhibitior	-	0.8654	86.54%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	-	0.3014	30.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6205	62.05%
P-glycoprotein inhibitior	-	0.7131	71.31%
P-glycoprotein substrate	-	0.7601	76.01%
CYP3A4 substrate	+	0.6871	68.71%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.9017	90.17%
CYP3A4 inhibition	-	0.6612	66.12%
CYP2C9 inhibition	-	0.7975	79.75%
CYP2C19 inhibition	-	0.8696	86.96%
CYP2D6 inhibition	-	0.9522	95.22%
CYP1A2 inhibition	-	0.9055	90.55%
CYP2C8 inhibition	-	0.7753	77.53%
CYP inhibitory promiscuity	-	0.9018	90.18%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Non-required	0.7310	73.10%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.8393	83.93%
Skin irritation	+	0.5185	51.85%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3812	38.12%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.7323	73.23%
skin sensitisation	-	0.6522	65.22%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7402	74.02%
Acute Oral Toxicity (c)	III	0.7373	73.73%
Estrogen receptor binding	+	0.7147	71.47%
Androgen receptor binding	+	0.6290	62.90%
Thyroid receptor binding	+	0.6074	60.74%
Glucocorticoid receptor binding	+	0.6939	69.39%
Aromatase binding	-	0.5084	50.84%
PPAR gamma	-	0.6371	63.71%
Honey bee toxicity	-	0.7601	76.01%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9951	99.51%

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	99.13%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.01%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.99%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.06%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.94%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.15%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.86%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.32%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.67%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.75%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.39%	95.56%
CHEMBL5028	O14672	ADAM10	80.02%	97.50%

Plants that contains it

• Ayapana amygdalina

Cross-Links

• PubChem: 162938306
• LOTUS: LTS0003197
• wikiData: Q105123829