Ilicifolinoside A

Details

• Internal ID: b1d93b9e-6182-4b80-91a1-846c1447bace
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z)-4-hydroxy-2-methylbut-2-enoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCO)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C/C(=C/CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C11H20O7/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-16H,3-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1
• InChI Key: CCMAOVDWTXGECN-GMLQCYRESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₇
• Molecular Weight: 264.27 g/mol
• Exact Mass: 264.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.26
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• CHEBI:167971
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z)-4-hydroxy-2-methylbut-2-enoxy]oxane-3,4,5-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7533	75.33%
Caco-2	-	0.8431	84.31%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7700	77.00%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9409	94.09%
P-glycoprotein inhibitior	-	0.9231	92.31%
P-glycoprotein substrate	-	0.9708	97.08%
CYP3A4 substrate	-	0.5243	52.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.9626	96.26%
CYP2C9 inhibition	-	0.9009	90.09%
CYP2C19 inhibition	-	0.8228	82.28%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.8627	86.27%
CYP2C8 inhibition	-	0.8525	85.25%
CYP inhibitory promiscuity	-	0.8506	85.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6784	67.84%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9806	98.06%
Skin irritation	-	0.8121	81.21%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6150	61.50%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.8290	82.90%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5513	55.13%
Acute Oral Toxicity (c)	III	0.5019	50.19%
Estrogen receptor binding	-	0.8186	81.86%
Androgen receptor binding	-	0.6288	62.88%
Thyroid receptor binding	-	0.6215	62.15%
Glucocorticoid receptor binding	-	0.7669	76.69%
Aromatase binding	-	0.7595	75.95%
PPAR gamma	-	0.5606	56.06%
Honey bee toxicity	-	0.8269	82.69%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.7792	77.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.54%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.51%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.85%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.54%	97.09%
CHEMBL3589	P55263	Adenosine kinase	81.36%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.97%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101938895
• LOTUS: LTS0181590
• wikiData: Q104953467