2-O-methyl-6-deoxy-l-talose

Details

• Internal ID: c288dcc6-a49a-458e-8e09-09e67daef40f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: (2R,3R,4R,5S)-3,4,5-trihydroxy-2-methoxyhexanal
• SMILES (Canonical): CC(C(C(C(C=O)OC)O)O)O
• SMILES (Isomeric): C[C@@H]([C@H]([C@H]([C@H](C=O)OC)O)O)O
• InChI: InChI=1S/C7H14O5/c1-4(9)6(10)7(11)5(3-8)12-2/h3-7,9-11H,1-2H3/t4-,5-,6+,7-/m0/s1
• InChI Key: VCUILRLOJMHSMR-YTLHQDLWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₅
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.70
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7399	73.99%
Caco-2	-	0.7999	79.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7392	73.92%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9500	95.00%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.9748	97.48%
CYP3A4 substrate	-	0.6481	64.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7997	79.97%
CYP3A4 inhibition	-	0.8698	86.98%
CYP2C9 inhibition	-	0.8561	85.61%
CYP2C19 inhibition	-	0.8957	89.57%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.8759	87.59%
CYP2C8 inhibition	-	0.9801	98.01%
CYP inhibitory promiscuity	-	0.9194	91.94%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6123	61.23%
Carcinogenicity (trinary)	Non-required	0.7699	76.99%
Eye corrosion	-	0.8759	87.59%
Eye irritation	-	0.9802	98.02%
Skin irritation	-	0.6506	65.06%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7773	77.73%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5583	55.83%
skin sensitisation	-	0.8329	83.29%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7914	79.14%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7102	71.02%
Acute Oral Toxicity (c)	III	0.7090	70.90%
Estrogen receptor binding	-	0.8233	82.33%
Androgen receptor binding	-	0.8961	89.61%
Thyroid receptor binding	-	0.6185	61.85%
Glucocorticoid receptor binding	-	0.8227	82.27%
Aromatase binding	-	0.9140	91.40%
PPAR gamma	-	0.8652	86.52%
Honey bee toxicity	-	0.5779	57.79%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8681	86.81%

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	91.16%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.93%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.74%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.50%	90.24%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.41%	95.56%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 129844282
• LOTUS: LTS0246248
• wikiData: Q105283962