Methyl alpha-L-arabinofuranoside

Details

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Internal ID 72190d15-72b9-4e90-97f0-1224f9f44ac1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2S,3R,4R,5R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
SMILES (Canonical) COC1C(C(C(O1)CO)O)O
SMILES (Isomeric) CO[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O
InChI InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m0/s1
InChI Key NALRCAPFICWVAQ-UNTFVMJOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C6H12O5
Molecular Weight 164.16 g/mol
Exact Mass 164.06847348 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.93
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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Methyl-I+/--L-arabofuranosid
SCHEMBL11733597
(2S,3R,4R,5R)-2-(Hydroxymethyl)-5-methoxytetrahydrofuran-3,4-diol
3795-68-4

2D Structure

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2D Structure of Methyl alpha-L-arabinofuranoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7954 79.54%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6460 64.60%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9269 92.69%
OATP1B3 inhibitior + 0.9619 96.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9771 97.71%
P-glycoprotein inhibitior - 0.9664 96.64%
P-glycoprotein substrate - 0.9898 98.98%
CYP3A4 substrate - 0.6107 61.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.9675 96.75%
CYP2C9 inhibition - 0.9098 90.98%
CYP2C19 inhibition - 0.9202 92.02%
CYP2D6 inhibition - 0.9512 95.12%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition - 0.9616 96.16%
CYP inhibitory promiscuity - 0.8785 87.85%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6509 65.09%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.7859 78.59%
Skin irritation - 0.8434 84.34%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5954 59.54%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6396 63.96%
skin sensitisation - 0.9310 93.10%
Respiratory toxicity - 0.9000 90.00%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity - 0.5712 57.12%
Acute Oral Toxicity (c) IV 0.5398 53.98%
Estrogen receptor binding - 0.8512 85.12%
Androgen receptor binding - 0.8285 82.85%
Thyroid receptor binding - 0.6836 68.36%
Glucocorticoid receptor binding - 0.7833 78.33%
Aromatase binding - 0.8573 85.73%
PPAR gamma - 0.8749 87.49%
Honey bee toxicity - 0.8611 86.11%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.9299 92.99%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 94.87% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.02% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.96% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.54% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Coriandrum sativum

Cross-Links

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PubChem 10964845
LOTUS LTS0036461
wikiData Q105122595