2,3,4-Tri-O-methylpentopyranose

Details

• Internal ID: dd23b58a-3fd3-4461-88f0-d790723c4997
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: 3,4,5-trimethoxyoxan-2-ol
• SMILES (Canonical): COC1COC(C(C1OC)OC)O
• SMILES (Isomeric): COC1COC(C(C1OC)OC)O
• InChI: InChI=1S/C8H16O5/c1-10-5-4-13-8(9)7(12-3)6(5)11-2/h5-9H,4H2,1-3H3
• InChI Key: AIVDIFJVLZSYIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₅
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.09977361 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.62
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 2,3,4-Tri-O-methylpentopyranose #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8061	80.61%
Caco-2	-	0.6147	61.47%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7313	73.13%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9486	94.86%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.9200	92.00%
CYP3A4 substrate	-	0.5639	56.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8275	82.75%
CYP3A4 inhibition	-	0.9617	96.17%
CYP2C9 inhibition	-	0.9691	96.91%
CYP2C19 inhibition	-	0.9476	94.76%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.9400	94.00%
CYP2C8 inhibition	-	0.9636	96.36%
CYP inhibitory promiscuity	-	0.9658	96.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6852	68.52%
Eye corrosion	-	0.9585	95.85%
Eye irritation	-	0.5118	51.18%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9732	97.32%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6407	64.07%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6425	64.25%
skin sensitisation	-	0.9076	90.76%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6898	68.98%
Acute Oral Toxicity (c)	III	0.7510	75.10%
Estrogen receptor binding	-	0.8361	83.61%
Androgen receptor binding	-	0.8271	82.71%
Thyroid receptor binding	-	0.6285	62.85%
Glucocorticoid receptor binding	-	0.8108	81.08%
Aromatase binding	-	0.8198	81.98%
PPAR gamma	-	0.8274	82.74%
Honey bee toxicity	-	0.8083	80.83%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5703	57.03%
Fish aquatic toxicity	-	0.8263	82.63%

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	86.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.47%	91.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.48%	97.28%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.41%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	80.85%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	80.82%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.60%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.53%	92.94%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 568093
• LOTUS: LTS0124071
• wikiData: Q104912984