Ethyl nonactyl nonactate

Details

• Internal ID: 3b377db0-0b90-4b61-9760-76c46a79d9ed
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(2S)-1-[(2S,5R)-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl] (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoate
• InChI: InChI=1S/C22H38O7/c1-6-26-21(24)15(4)19-10-8-18(29-19)12-14(3)27-22(25)16(5)20-9-7-17(28-20)11-13(2)23/h13-20,23H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,18+,19-,20+/m1/s1
• InChI Key: ZWKSCXUZDFPEQH-NPCDJYPASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₇
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.26175355 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9568	95.68%
Caco-2	-	0.5952	59.52%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7613	76.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9330	93.30%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8118	81.18%
P-glycoprotein inhibitior	+	0.5785	57.85%
P-glycoprotein substrate	-	0.8936	89.36%
CYP3A4 substrate	+	0.5588	55.88%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.5781	57.81%
CYP2C9 inhibition	-	0.7806	78.06%
CYP2C19 inhibition	-	0.8392	83.92%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.8389	83.89%
CYP2C8 inhibition	-	0.9046	90.46%
CYP inhibitory promiscuity	-	0.9012	90.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6733	67.33%
Eye corrosion	-	0.9401	94.01%
Eye irritation	-	0.8572	85.72%
Skin irritation	-	0.7240	72.40%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.6744	67.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.6671	66.71%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5143	51.43%
skin sensitisation	-	0.9247	92.47%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7293	72.93%
Acute Oral Toxicity (c)	III	0.6718	67.18%
Estrogen receptor binding	+	0.7268	72.68%
Androgen receptor binding	+	0.5739	57.39%
Thyroid receptor binding	+	0.5388	53.88%
Glucocorticoid receptor binding	+	0.7643	76.43%
Aromatase binding	+	0.5830	58.30%
PPAR gamma	-	0.5578	55.78%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8989	89.89%

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	95.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.24%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.93%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.85%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.81%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.35%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.03%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.65%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	85.27%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.01%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.95%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.87%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.30%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.18%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.91%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586815
• LOTUS: LTS0209197
• wikiData: Q77515169