Rha(a1-2)Rha(a1-5)b-Araf

Details

• Internal ID: affa4c50-203c-49c2-aec0-9c54f26210cc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3C(C(C(O3)O)O)O)C)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]2OC[C@H]3[C@@H]([C@H]([C@H](O3)O)O)O)C)O)O)O)O)O
• InChI: InChI=1S/C17H30O13/c1-4-7(18)10(21)13(24)16(27-4)30-14-11(22)8(19)5(2)28-17(14)26-3-6-9(20)12(23)15(25)29-6/h4-25H,3H2,1-2H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15-,16-,17+/m0/s1
• InChI Key: NMPXPNSCHDVDQB-LGCLYOADSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₁₃
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.16864101 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -4.88
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8907	89.07%
Caco-2	-	0.8854	88.54%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8076	80.76%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9010	90.10%
P-glycoprotein inhibitior	-	0.8638	86.38%
P-glycoprotein substrate	-	0.9236	92.36%
CYP3A4 substrate	+	0.5083	50.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.8451	84.51%
CYP2C9 inhibition	-	0.8934	89.34%
CYP2C19 inhibition	-	0.8728	87.28%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.9137	91.37%
CYP2C8 inhibition	-	0.8716	87.16%
CYP inhibitory promiscuity	-	0.6226	62.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6347	63.47%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9548	95.48%
Skin irritation	-	0.8755	87.55%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	-	0.6408	64.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.5064	50.64%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	-	0.8447	84.47%
skin sensitisation	-	0.9275	92.75%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7720	77.20%
Acute Oral Toxicity (c)	III	0.6158	61.58%
Estrogen receptor binding	-	0.6122	61.22%
Androgen receptor binding	-	0.7397	73.97%
Thyroid receptor binding	+	0.6764	67.64%
Glucocorticoid receptor binding	-	0.7180	71.80%
Aromatase binding	+	0.5824	58.24%
PPAR gamma	-	0.5586	55.86%
Honey bee toxicity	-	0.7733	77.33%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.6442	64.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	95.03%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.90%	83.57%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.99%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	85.74%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.32%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.54%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.49%	86.33%

Plants that contains it

• Aegle marmelos

Cross-Links

• PubChem: 163025008
• LOTUS: LTS0095868
• wikiData: Q105181908