[1,3-oxazol-5-yl-[4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl]methyl] 13-methylpentadecanoate

Details

• Internal ID: 569ca9a1-1cb0-417a-a954-ae3d5bade9c7
• Taxonomy: Organoheterocyclic compounds > Azoles > Oxazoles > 2,4-disubstituted oxazoles
• IUPAC Name: [1,3-oxazol-5-yl-[4-[(1R,3S,4R,5S)-1,3,4,5-tetrahydroxyhexyl]-1,3-oxazol-2-yl]methyl] 13-methylpentadecanoate
• InChI: InChI=1S/C29H48N2O8/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-26(35)39-28(25-17-30-19-38-25)29-31-22(18-37-29)23(33)16-24(34)27(36)21(3)32/h17-21,23-24,27-28,32-34,36H,4-16H2,1-3H3/t20?,21-,23+,24-,27+,28?/m0/s1
• InChI Key: CXCXUINHBSWOPG-BPUQAYPJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈N₂O₈
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.34106649 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6739	67.39%
Caco-2	-	0.8469	84.69%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6053	60.53%
OATP2B1 inhibitior	-	0.5706	57.06%
OATP1B1 inhibitior	+	0.8730	87.30%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	+	0.8677	86.77%
P-glycoprotein inhibitior	+	0.6395	63.95%
P-glycoprotein substrate	+	0.5447	54.47%
CYP3A4 substrate	+	0.6089	60.89%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.5646	56.46%
CYP2C9 inhibition	-	0.7853	78.53%
CYP2C19 inhibition	-	0.7421	74.21%
CYP2D6 inhibition	-	0.8881	88.81%
CYP1A2 inhibition	-	0.6963	69.63%
CYP2C8 inhibition	+	0.5721	57.21%
CYP inhibitory promiscuity	-	0.6849	68.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6402	64.02%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9264	92.64%
Skin irritation	-	0.7911	79.11%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4396	43.96%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8633	86.33%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5432	54.32%
Acute Oral Toxicity (c)	III	0.6290	62.90%
Estrogen receptor binding	+	0.6989	69.89%
Androgen receptor binding	+	0.5943	59.43%
Thyroid receptor binding	-	0.5812	58.12%
Glucocorticoid receptor binding	-	0.5169	51.69%
Aromatase binding	+	0.5541	55.41%
PPAR gamma	-	0.5446	54.46%
Honey bee toxicity	-	0.8081	80.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6074	60.74%
Fish aquatic toxicity	+	0.8144	81.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.61%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.21%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.07%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.84%	96.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.64%	92.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.71%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.44%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.07%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.65%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.30%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101990083
• LOTUS: LTS0189398
• wikiData: Q104971753