(1-Hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-7-yl) 2-methylbut-2-enoate

Details

• Internal ID: 34f5a4ca-8f13-4f4f-987a-22ea6d1c5441
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-7-yl) 2-methylbut-2-enoate
• InChI: InChI=1S/C20H32O4/c1-7-12(2)16(21)24-14-8-9-19(5)10-13-11-23-17(22)15(13)20(19,6)18(14,3)4/h7,13-15,17,22H,8-11H2,1-6H3
• InChI Key: POPAGGXDYJJYSP-UHFFFAOYSA-N
• Popularity: 2 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): 55.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.7047	70.47%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8588	85.88%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	+	0.9058	90.58%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7226	72.26%
P-glycoprotein inhibitior	-	0.6059	60.59%
P-glycoprotein substrate	-	0.7626	76.26%
CYP3A4 substrate	+	0.6662	66.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.7046	70.46%
CYP2C9 inhibition	-	0.6927	69.27%
CYP2C19 inhibition	-	0.7948	79.48%
CYP2D6 inhibition	-	0.9271	92.71%
CYP1A2 inhibition	-	0.5382	53.82%
CYP2C8 inhibition	-	0.6502	65.02%
CYP inhibitory promiscuity	-	0.8221	82.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5956	59.56%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9573	95.73%
Skin irritation	-	0.5605	56.05%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5201	52.01%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.7757	77.57%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5973	59.73%
Acute Oral Toxicity (c)	III	0.5623	56.23%
Estrogen receptor binding	+	0.7769	77.69%
Androgen receptor binding	+	0.5447	54.47%
Thyroid receptor binding	+	0.5731	57.31%
Glucocorticoid receptor binding	+	0.6060	60.60%
Aromatase binding	+	0.6867	68.67%
PPAR gamma	+	0.6600	66.00%
Honey bee toxicity	-	0.6365	63.65%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.06%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.54%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.94%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.73%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.93%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.83%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.20%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.60%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.30%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	81.74%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.39%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.27%	91.24%
CHEMBL5028	O14672	ADAM10	80.84%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.02%	97.14%

Plants that contains it

• Thapsia villosa

Cross-Links

• PubChem: 163034102
• LOTUS: LTS0159187
• wikiData: Q105212581