[4,5-Diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate

Details

• Internal ID: 2fcb801c-a238-47b3-a6c1-5afa29589609
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OCC2C(C(C(C(O2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OCC2C(C(C(C(O2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H34O17/c1-10(26)35-17-8-33-24(22(39-14(5)30)20(17)37-12(3)28)34-9-18-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(42-18)41-16(7)32/h17-25H,8-9H2,1-7H3
• InChI Key: WRTUKZXRBLWQSG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₁₇
• Molecular Weight: 606.50 g/mol
• Exact Mass: 606.17959961 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.76
• H-Bond Acceptor: 17
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7815	78.15%
Caco-2	-	0.7720	77.20%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8424	84.24%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.9059	90.59%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8746	87.46%
P-glycoprotein inhibitior	+	0.8059	80.59%
P-glycoprotein substrate	-	0.9325	93.25%
CYP3A4 substrate	+	0.5902	59.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8944	89.44%
CYP3A4 inhibition	-	0.9318	93.18%
CYP2C9 inhibition	-	0.8894	88.94%
CYP2C19 inhibition	-	0.8383	83.83%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.8720	87.20%
CYP2C8 inhibition	-	0.9251	92.51%
CYP inhibitory promiscuity	-	0.7419	74.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6513	65.13%
Eye corrosion	-	0.9565	95.65%
Eye irritation	-	0.8665	86.65%
Skin irritation	-	0.8872	88.72%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3965	39.65%
Micronuclear	-	0.5926	59.26%
Hepatotoxicity	-	0.5603	56.03%
skin sensitisation	-	0.8860	88.60%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6583	65.83%
Acute Oral Toxicity (c)	III	0.7774	77.74%
Estrogen receptor binding	+	0.8015	80.15%
Androgen receptor binding	-	0.6479	64.79%
Thyroid receptor binding	+	0.5247	52.47%
Glucocorticoid receptor binding	+	0.6211	62.11%
Aromatase binding	+	0.5514	55.14%
PPAR gamma	+	0.6612	66.12%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.6476	64.76%

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	95.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	89.05%	92.50%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.60%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.44%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.35%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.48%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.28%	94.45%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.87%	83.00%

Plants that contains it

• Camellia sasanqua

Cross-Links

• PubChem: 162901733
• LOTUS: LTS0259279
• wikiData: Q105311577