2,6-Bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol

Details

• Internal ID: 8818ead3-a70c-4804-8b21-b820fcc4dd08
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
• SMILES (Canonical): C(C1C(C(C2(C(O1)(C(C(C(O2)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C2(C(O1)(C(C(C(O2)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C10H18O10/c11-1-3-5(13)7(15)10(18)9(17,19-3)8(16)6(14)4(2-12)20-10/h3-8,11-18H,1-2H2
• InChI Key: HFTMYDMVCZRBCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₁₀
• Molecular Weight: 298.24 g/mol
• Exact Mass: 298.08999677 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: -4.50
• Atomic LogP (AlogP): -5.41
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9233	92.33%
Caco-2	-	0.9276	92.76%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5399	53.99%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9678	96.78%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9346	93.46%
P-glycoprotein substrate	-	0.9814	98.14%
CYP3A4 substrate	-	0.6764	67.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8139	81.39%
CYP3A4 inhibition	-	0.9761	97.61%
CYP2C9 inhibition	-	0.9571	95.71%
CYP2C19 inhibition	-	0.8925	89.25%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.9469	94.69%
CYP2C8 inhibition	-	0.9745	97.45%
CYP inhibitory promiscuity	-	0.9602	96.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6292	62.92%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9903	99.03%
Skin irritation	-	0.8686	86.86%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5755	57.55%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9369	93.69%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6621	66.21%
Acute Oral Toxicity (c)	IV	0.6354	63.54%
Estrogen receptor binding	-	0.6524	65.24%
Androgen receptor binding	-	0.4909	49.09%
Thyroid receptor binding	-	0.4914	49.14%
Glucocorticoid receptor binding	-	0.6005	60.05%
Aromatase binding	+	0.5545	55.45%
PPAR gamma	-	0.5156	51.56%
Honey bee toxicity	-	0.8576	85.76%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8729	87.29%

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	96.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.08%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.34%	95.93%

Plants that contains it

• Psacalium peltatum

Cross-Links

• PubChem: 72996356
• LOTUS: LTS0111150
• wikiData: Q105027535