All(a1-3)a-L-Psif

Details

• Internal ID: 7a35fe6a-77bf-4fd2-a167-31021522ebe4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S)-2,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2C(C(OC2(CO)O)CO)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@@H](O[C@@]2(CO)O)CO)O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)22-10-7(17)5(2-14)23-12(10,20)3-15/h4-11,13-20H,1-3H2/t4-,5+,6-,7+,8-,9-,10+,11-,12-/m1/s1
• InChI Key: DRQXUCVJDCRJDB-CDAJPVIBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9658	96.58%
Caco-2	-	0.9327	93.27%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7211	72.11%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9426	94.26%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9463	94.63%
P-glycoprotein inhibitior	-	0.9225	92.25%
P-glycoprotein substrate	-	0.9636	96.36%
CYP3A4 substrate	-	0.5209	52.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9774	97.74%
CYP2C9 inhibition	-	0.9556	95.56%
CYP2C19 inhibition	-	0.9134	91.34%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.9472	94.72%
CYP2C8 inhibition	-	0.8581	85.81%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6723	67.23%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9805	98.05%
Skin irritation	-	0.8734	87.34%
Skin corrosion	-	0.9667	96.67%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4581	45.81%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5536	55.36%
Acute Oral Toxicity (c)	IV	0.5349	53.49%
Estrogen receptor binding	-	0.7789	77.89%
Androgen receptor binding	-	0.7568	75.68%
Thyroid receptor binding	+	0.6262	62.62%
Glucocorticoid receptor binding	-	0.8057	80.57%
Aromatase binding	+	0.7056	70.56%
PPAR gamma	+	0.6247	62.47%
Honey bee toxicity	-	0.7388	73.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8938	89.38%

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	93.85%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.92%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.76%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.90%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.62%	96.21%
CHEMBL3589	P55263	Adenosine kinase	83.51%	98.05%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.75%	83.57%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.57%	92.32%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.53%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.14%	85.14%

Plants that contains it

• Typha latifolia

Cross-Links

• PubChem: 23304723
• NPASS: NPC248400