2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylpropoxy)oxane-3,4,5-triol

Details

• Internal ID: cd9269c9-061f-46a9-9b61-ce0eb43ddf5a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylpropoxy)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC=C(C=C1)CCCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O
• InChI: InChI=1S/C20H30O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-26H,4,7-10H2
• InChI Key: YQQWGOKLKTVFPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₁₀
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.18389715 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.10
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9141	91.41%
Caco-2	-	0.8262	82.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7956	79.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8567	85.67%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7202	72.02%
P-glycoprotein inhibitior	-	0.8083	80.83%
P-glycoprotein substrate	-	0.9064	90.64%
CYP3A4 substrate	+	0.5272	52.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7873	78.73%
CYP3A4 inhibition	-	0.9239	92.39%
CYP2C9 inhibition	-	0.7977	79.77%
CYP2C19 inhibition	-	0.8051	80.51%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.8900	89.00%
CYP2C8 inhibition	+	0.5558	55.58%
CYP inhibitory promiscuity	-	0.7079	70.79%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5604	56.04%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9378	93.78%
Skin irritation	-	0.8472	84.72%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7341	73.41%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	-	0.9144	91.44%
skin sensitisation	-	0.9184	91.84%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7514	75.14%
Acute Oral Toxicity (c)	III	0.5838	58.38%
Estrogen receptor binding	+	0.5632	56.32%
Androgen receptor binding	-	0.6532	65.32%
Thyroid receptor binding	+	0.5239	52.39%
Glucocorticoid receptor binding	-	0.6479	64.79%
Aromatase binding	+	0.7624	76.24%
PPAR gamma	+	0.7682	76.82%
Honey bee toxicity	-	0.8471	84.71%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.7593	75.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.32%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.68%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.29%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.81%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.94%	94.23%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.80%	96.37%
CHEMBL3891	P07384	Calpain 1	81.47%	93.04%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.21%	96.25%

Plants that contains it

• Juniperus communis

Cross-Links

• PubChem: 163059467
• LOTUS: LTS0162833
• wikiData: Q105352537