[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate

Details

• Internal ID: d7737455-8e46-464d-8dd1-ec2e624b9791
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
• InChI: InChI=1S/C19H22O4/c1-4-5-6-7-8-16-9-11-19(23-16)12-10-17(14-21-19)22-18(20)13-15(2)3/h8-9,11,15,17H,10,12-14H2,1-3H3/b16-8-/t17-,19-/m1/s1
• InChI Key: OREUTJZDPOZILC-BLUWKUTNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.95
• 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	+	0.9366	93.66%
Caco-2	+	0.6471	64.71%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8440	84.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9131	91.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8054	80.54%
P-glycoprotein inhibitior	-	0.7620	76.20%
P-glycoprotein substrate	-	0.6259	62.59%
CYP3A4 substrate	+	0.6543	65.43%
CYP2C9 substrate	-	0.8167	81.67%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.7845	78.45%
CYP2C9 inhibition	-	0.8574	85.74%
CYP2C19 inhibition	-	0.8253	82.53%
CYP2D6 inhibition	-	0.8530	85.30%
CYP1A2 inhibition	-	0.7968	79.68%
CYP2C8 inhibition	-	0.7390	73.90%
CYP inhibitory promiscuity	-	0.7285	72.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6108	61.08%
Eye corrosion	-	0.9546	95.46%
Eye irritation	-	0.9605	96.05%
Skin irritation	-	0.8366	83.66%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7054	70.54%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6241	62.41%
skin sensitisation	-	0.7619	76.19%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5544	55.44%
Acute Oral Toxicity (c)	III	0.6555	65.55%
Estrogen receptor binding	+	0.6188	61.88%
Androgen receptor binding	-	0.5340	53.40%
Thyroid receptor binding	+	0.6907	69.07%
Glucocorticoid receptor binding	+	0.6319	63.19%
Aromatase binding	+	0.6538	65.38%
PPAR gamma	-	0.5845	58.45%
Honey bee toxicity	-	0.8246	82.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9346	93.46%

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	98.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.04%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.42%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.28%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.96%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.45%	97.09%
CHEMBL5028	O14672	ADAM10	84.81%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.76%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.74%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.09%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.09%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.75%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.60%	80.96%

Plants that contains it

• Artemisia pedemontana

Cross-Links

• PubChem: 163092799
• LOTUS: LTS0170781
• wikiData: Q105197517