3-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

Details

• Internal ID: 0f20b3d7-03ed-4584-a76d-e9c74b75288a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
• SMILES (Canonical): CC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
• SMILES (Isomeric): CC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
• InChI: InChI=1S/C12H24O10/c1-4(15)7(17)11(5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h4-20H,2-3H2,1H3
• InChI Key: BKXUHEXKVCCPIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₁₀
• Molecular Weight: 328.31 g/mol
• Exact Mass: 328.13694696 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -4.73
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9423	94.23%
Caco-2	-	0.9384	93.84%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6961	69.61%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9214	92.14%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9755	97.55%
P-glycoprotein inhibitior	-	0.9135	91.35%
P-glycoprotein substrate	-	0.9388	93.88%
CYP3A4 substrate	-	0.5149	51.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8487	84.87%
CYP3A4 inhibition	-	0.9803	98.03%
CYP2C9 inhibition	-	0.9722	97.22%
CYP2C19 inhibition	-	0.9623	96.23%
CYP2D6 inhibition	-	0.9586	95.86%
CYP1A2 inhibition	-	0.9626	96.26%
CYP2C8 inhibition	-	0.9547	95.47%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6977	69.77%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9908	99.08%
Skin irritation	-	0.8688	86.88%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4591	45.91%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9433	94.33%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6456	64.56%
Acute Oral Toxicity (c)	IV	0.5787	57.87%
Estrogen receptor binding	-	0.7356	73.56%
Androgen receptor binding	-	0.7753	77.53%
Thyroid receptor binding	+	0.6634	66.34%
Glucocorticoid receptor binding	-	0.7077	70.77%
Aromatase binding	+	0.5945	59.45%
PPAR gamma	-	0.6079	60.79%
Honey bee toxicity	-	0.8336	83.36%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.9400	94.00%
Fish aquatic toxicity	-	0.9440	94.40%

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	96.17%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.08%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.87%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.81%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.28%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.72%	83.82%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.01%	86.92%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.86%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.91%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	82.32%	95.93%
CHEMBL3589	P55263	Adenosine kinase	81.95%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.36%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.51%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.50%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.11%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72642461
• LOTUS: LTS0261596
• wikiData: Q104937823