(2-Penta-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl) 3-methylbutanoate

Details

• Internal ID: 61551f6d-1644-4542-8591-e57545e3c021
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (2-penta-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl) 3-methylbutanoate
• InChI: InChI=1S/C18H20O4/c1-4-5-6-7-15-8-10-18(22-15)11-9-16(13-20-18)21-17(19)12-14(2)3/h1,7-8,10,14,16H,9,11-13H2,2-3H3
• InChI Key: MOWZFHQUHAVMGW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9423	94.23%
Caco-2	+	0.6815	68.15%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8577	85.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8784	87.84%
OATP1B3 inhibitior	+	0.9201	92.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6368	63.68%
P-glycoprotein inhibitior	-	0.7941	79.41%
P-glycoprotein substrate	-	0.6386	63.86%
CYP3A4 substrate	+	0.6455	64.55%
CYP2C9 substrate	-	0.8167	81.67%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.8128	81.28%
CYP2C9 inhibition	-	0.8785	87.85%
CYP2C19 inhibition	-	0.8510	85.10%
CYP2D6 inhibition	-	0.8444	84.44%
CYP1A2 inhibition	-	0.7848	78.48%
CYP2C8 inhibition	-	0.6987	69.87%
CYP inhibitory promiscuity	-	0.6983	69.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6202	62.02%
Eye corrosion	-	0.9470	94.70%
Eye irritation	-	0.9437	94.37%
Skin irritation	-	0.8404	84.04%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4383	43.83%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6571	65.71%
skin sensitisation	-	0.7469	74.69%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5901	59.01%
Acute Oral Toxicity (c)	III	0.6460	64.60%
Estrogen receptor binding	+	0.6449	64.49%
Androgen receptor binding	-	0.6455	64.55%
Thyroid receptor binding	+	0.5755	57.55%
Glucocorticoid receptor binding	+	0.6484	64.84%
Aromatase binding	+	0.5432	54.32%
PPAR gamma	-	0.5792	57.92%
Honey bee toxicity	-	0.8206	82.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6445	64.45%
Fish aquatic toxicity	+	0.9362	93.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.50%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.14%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	88.46%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.85%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.80%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.76%	92.62%
CHEMBL5028	O14672	ADAM10	84.81%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.70%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.25%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.59%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.78%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.75%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.39%	95.89%

Plants that contains it

• Tanacetum heterotomum

Cross-Links

• PubChem: 163093485
• LOTUS: LTS0207452
• wikiData: Q105169219