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

Details

• Internal ID: f3b9fc34-fa4a-4a25-9bef-ecb00793d25d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]ethoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C(O1)(CCOC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)C(C)(C)O
• SMILES (Isomeric): CC1C(O1)(CCOC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)C(C)(C)O
• InChI: InChI=1S/C19H34O12/c1-9-19(31-9,17(2,3)25)4-5-27-15-13(23)12(22)11(21)10(30-15)6-28-16-14(24)18(26,7-20)8-29-16/h9-16,20-26H,4-8H2,1-3H3
• InChI Key: AMWMZTUSKRJAEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₁₂
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.20502652 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -3.41
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7444	74.44%
Caco-2	-	0.8460	84.60%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7302	73.02%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9181	91.81%
P-glycoprotein inhibitior	-	0.6961	69.61%
P-glycoprotein substrate	-	0.7409	74.09%
CYP3A4 substrate	+	0.6426	64.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	-	0.9468	94.68%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.8812	88.12%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.8869	88.69%
CYP2C8 inhibition	-	0.6534	65.34%
CYP inhibitory promiscuity	-	0.9603	96.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6506	65.06%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9583	95.83%
Skin irritation	-	0.7636	76.36%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6558	65.58%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8621	86.21%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6133	61.33%
Acute Oral Toxicity (c)	III	0.3880	38.80%
Estrogen receptor binding	+	0.5944	59.44%
Androgen receptor binding	-	0.5500	55.00%
Thyroid receptor binding	+	0.5821	58.21%
Glucocorticoid receptor binding	+	0.6373	63.73%
Aromatase binding	+	0.7542	75.42%
PPAR gamma	+	0.6464	64.64%
Honey bee toxicity	-	0.8523	85.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.7272	72.72%

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	97.47%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.03%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.41%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.08%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	88.61%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.64%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.86%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.56%	92.68%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.85%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.64%	94.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.15%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.09%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	81.63%	99.43%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.48%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.14%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.05%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.43%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.43%	97.14%
CHEMBL4581	P52732	Kinesin-like protein 1	80.09%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73815015
• LOTUS: LTS0088142
• wikiData: Q104914970