2-(Hydroxymethyl)-6-(6-hydroxy-2-methyloxan-3-yl)oxyoxane-3,4,5-triol

Details

• Internal ID: 44938861-3412-4644-8d97-e90d2973978d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-(6-hydroxy-2-methyloxan-3-yl)oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1C(CCC(O1)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC1C(CCC(O1)O)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C12H22O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-17H,2-4H2,1H3
• InChI Key: OVNFSNIMZQLEGY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₈
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.13146766 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -2.31
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8898	88.98%
Caco-2	-	0.8703	87.03%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7258	72.58%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9800	98.00%
P-glycoprotein inhibitior	-	0.9288	92.88%
P-glycoprotein substrate	-	0.9496	94.96%
CYP3A4 substrate	+	0.5184	51.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.9503	95.03%
CYP2C9 inhibition	-	0.9138	91.38%
CYP2C19 inhibition	-	0.9405	94.05%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.9393	93.93%
CYP2C8 inhibition	-	0.9301	93.01%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7285	72.85%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9883	98.83%
Skin irritation	-	0.7846	78.46%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4108	41.08%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9236	92.36%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6095	60.95%
Acute Oral Toxicity (c)	III	0.5621	56.21%
Estrogen receptor binding	-	0.6076	60.76%
Androgen receptor binding	-	0.7310	73.10%
Thyroid receptor binding	+	0.6965	69.65%
Glucocorticoid receptor binding	-	0.6143	61.43%
Aromatase binding	+	0.6093	60.93%
PPAR gamma	-	0.4893	48.93%
Honey bee toxicity	-	0.8553	85.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.8471	84.71%

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	94.26%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.61%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.34%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.02%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.68%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.63%	96.09%
CHEMBL3589	P55263	Adenosine kinase	85.32%	98.05%
CHEMBL2581	P07339	Cathepsin D	83.70%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.76%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.13%	96.61%

Plants that contains it

• Symphytum tuberosum

Cross-Links

• PubChem: 162962138
• LOTUS: LTS0121059
• wikiData: Q105200865