Propanoic acid, 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)-, methyl ester

Details

• Internal ID: d6488d94-2374-42fc-8503-bcb3cf9d4ab6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 3-(2,3,9-trimethyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
• SMILES (Canonical): CC1C(CCC12OC(C(O2)C)C)CCC(=O)OC
• SMILES (Isomeric): CC1C(CCC12OC(C(O2)C)C)CCC(=O)OC
• InChI: InChI=1S/C14H24O4/c1-9-12(5-6-13(15)16-4)7-8-14(9)17-10(2)11(3)18-14/h9-12H,5-8H2,1-4H3
• InChI Key: GRFWLIKOJLKQIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₄
• Molecular Weight: 256.34 g/mol
• Exact Mass: 256.16745924 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• GRFWLIKOJLKQIX-UHFFFAOYSA-N
• Methyl 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)propanoate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9164	91.64%
Caco-2	+	0.8053	80.53%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7053	70.53%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7825	78.25%
P-glycoprotein inhibitior	-	0.8592	85.92%
P-glycoprotein substrate	-	0.8364	83.64%
CYP3A4 substrate	+	0.5537	55.37%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.9101	91.01%
CYP2C9 inhibition	-	0.8530	85.30%
CYP2C19 inhibition	-	0.8290	82.90%
CYP2D6 inhibition	-	0.9451	94.51%
CYP1A2 inhibition	-	0.8573	85.73%
CYP2C8 inhibition	-	0.8640	86.40%
CYP inhibitory promiscuity	-	0.9145	91.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6759	67.59%
Eye corrosion	-	0.9235	92.35%
Eye irritation	-	0.7739	77.39%
Skin irritation	-	0.7822	78.22%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5956	59.56%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5868	58.68%
skin sensitisation	-	0.8474	84.74%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5626	56.26%
Acute Oral Toxicity (c)	III	0.7071	70.71%
Estrogen receptor binding	-	0.5859	58.59%
Androgen receptor binding	-	0.5409	54.09%
Thyroid receptor binding	-	0.5439	54.39%
Glucocorticoid receptor binding	-	0.5770	57.70%
Aromatase binding	-	0.7074	70.74%
PPAR gamma	-	0.7619	76.19%
Honey bee toxicity	-	0.8787	87.87%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7346	73.46%

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	97.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.60%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.87%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.37%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.70%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.44%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.59%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.71%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.66%	94.33%
CHEMBL233	P35372	Mu opioid receptor	82.41%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.31%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	82.07%	92.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.24%	85.14%

Plants that contains it

• Citrus × aurantium
• Citrus deliciosa

Cross-Links

• PubChem: 581270
• NPASS: NPC76503