Rha(a1-4)a-Rha1Me

Details

• Internal ID: 6829b1ef-2dbb-4d9c-b47b-6f0149379491
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC)C)O)O)O
• InChI: InChI=1S/C13H24O9/c1-4-6(14)7(15)9(17)13(20-4)22-11-5(2)21-12(19-3)10(18)8(11)16/h4-18H,1-3H3/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-/m0/s1
• InChI Key: ZIWJTDXGUWDLMS-PPEYGNTFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₉
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.14203234 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -2.69
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7544	75.44%
Caco-2	-	0.7923	79.23%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6020	60.20%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9542	95.42%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9351	93.51%
P-glycoprotein inhibitior	-	0.8978	89.78%
P-glycoprotein substrate	-	0.9408	94.08%
CYP3A4 substrate	-	0.5285	52.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.9118	91.18%
CYP2C9 inhibition	-	0.9700	97.00%
CYP2C19 inhibition	-	0.9231	92.31%
CYP2D6 inhibition	-	0.9090	90.90%
CYP1A2 inhibition	-	0.9501	95.01%
CYP2C8 inhibition	-	0.9213	92.13%
CYP inhibitory promiscuity	-	0.8156	81.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5511	55.11%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.9240	92.40%
Skin irritation	-	0.7777	77.77%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.5332	53.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.4897	48.97%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.7322	73.22%
skin sensitisation	-	0.9255	92.55%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6677	66.77%
Acute Oral Toxicity (c)	III	0.6445	64.45%
Estrogen receptor binding	-	0.6702	67.02%
Androgen receptor binding	-	0.8479	84.79%
Thyroid receptor binding	+	0.7048	70.48%
Glucocorticoid receptor binding	-	0.6659	66.59%
Aromatase binding	+	0.6203	62.03%
PPAR gamma	+	0.5468	54.68%
Honey bee toxicity	-	0.7089	70.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.7313	73.13%

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	89.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.78%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.24%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	85.83%	91.49%

Plants that contains it

• Angelica pubescens

Cross-Links

• PubChem: 5319595
• NPASS: NPC82900