[6-(2,3-Diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: 1087aee3-094c-4564-be7f-b24f8f5af25f
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OCC(COC(=O)C)OC(=O)C)O)O)O
• SMILES (Isomeric): CC(=O)OCC1C(C(C(C(O1)OCC(COC(=O)C)OC(=O)C)O)O)O
• InChI: InChI=1S/C15H24O11/c1-7(16)22-4-10(25-9(3)18)5-24-15-14(21)13(20)12(19)11(26-15)6-23-8(2)17/h10-15,19-21H,4-6H2,1-3H3
• InChI Key: IESIZHQYUZSJOM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₁₁
• Molecular Weight: 380.34 g/mol
• Exact Mass: 380.13186158 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -2.13
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8774	87.74%
Caco-2	-	0.7711	77.11%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8156	81.56%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5802	58.02%
P-glycoprotein inhibitior	-	0.7520	75.20%
P-glycoprotein substrate	-	0.9353	93.53%
CYP3A4 substrate	+	0.5369	53.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.9443	94.43%
CYP2C9 inhibition	-	0.9306	93.06%
CYP2C19 inhibition	-	0.9388	93.88%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.9388	93.88%
CYP2C8 inhibition	-	0.8946	89.46%
CYP inhibitory promiscuity	-	0.9702	97.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7111	71.11%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9500	95.00%
Skin irritation	-	0.8569	85.69%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7589	75.89%
Micronuclear	-	0.7226	72.26%
Hepatotoxicity	-	0.6819	68.19%
skin sensitisation	-	0.9232	92.32%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5250	52.50%
Acute Oral Toxicity (c)	III	0.6536	65.36%
Estrogen receptor binding	-	0.4881	48.81%
Androgen receptor binding	-	0.7212	72.12%
Thyroid receptor binding	-	0.5222	52.22%
Glucocorticoid receptor binding	-	0.6305	63.05%
Aromatase binding	-	0.6370	63.70%
PPAR gamma	-	0.5704	57.04%
Honey bee toxicity	-	0.7967	79.67%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7555	75.55%
Fish aquatic toxicity	-	0.4926	49.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.00%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.05%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.13%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.97%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	88.65%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	86.53%	92.50%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.24%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.15%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.86%	83.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163021803
• LOTUS: LTS0275098
• wikiData: Q105111960