Rha(a1-2)Glc(b)-O-EtPh

Details

• Internal ID: f7aa0eff-110a-4e1c-8ac8-50ec491717d9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=CC=C3)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=CC=C3)CO)O)O)O)O)O
• InChI: InChI=1S/C20H30O10/c1-10-13(22)15(24)17(26)19(28-10)30-18-16(25)14(23)12(9-21)29-20(18)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1
• InChI Key: XLSLFJWJCUWQLT-GVTYDCPKSA-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: -1.20
• Atomic LogP (AlogP): -2.10
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9408	94.08%
Caco-2	-	0.8141	81.41%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.8133	81.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8813	88.13%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5316	53.16%
P-glycoprotein inhibitior	-	0.8348	83.48%
P-glycoprotein substrate	-	0.8413	84.13%
CYP3A4 substrate	+	0.5463	54.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	-	0.9639	96.39%
CYP2C9 inhibition	-	0.8427	84.27%
CYP2C19 inhibition	-	0.8942	89.42%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.9332	93.32%
CYP2C8 inhibition	-	0.5633	56.33%
CYP inhibitory promiscuity	-	0.8453	84.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6204	62.04%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9604	96.04%
Skin irritation	-	0.8575	85.75%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6860	68.60%
Micronuclear	-	0.8241	82.41%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.8743	87.43%
Acute Oral Toxicity (c)	III	0.6114	61.14%
Estrogen receptor binding	+	0.5544	55.44%
Androgen receptor binding	-	0.6400	64.00%
Thyroid receptor binding	+	0.6158	61.58%
Glucocorticoid receptor binding	-	0.5653	56.53%
Aromatase binding	+	0.6636	66.36%
PPAR gamma	+	0.7205	72.05%
Honey bee toxicity	-	0.7733	77.33%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.8071	80.71%

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	96.49%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.03%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.06%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.07%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	81.72%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.68%	97.36%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 25215569
• LOTUS: LTS0189386
• wikiData: Q105330319