Rha(a1-2)Rha(a1-3)Rha2Ac(a1-3)[Glc(a1-6)]b-GlcNAc

Details

• Internal ID: f5914da6-5fe6-4946-8c4e-659b195db660
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC(=O)C)OC4C(C(OC(C4O)COC5C(C(C(C(O5)CO)O)O)O)O)NC(=O)C)C)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]2O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3OC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)C)O)C)O)O)O)O)O
• InChI: InChI=1S/C34H57NO24/c1-8-16(39)21(44)25(48)32(51-8)59-28-23(46)17(40)9(2)52-33(28)58-27-18(41)10(3)53-34(29(27)54-12(5)38)57-26-15(35-11(4)37)30(49)55-14(20(26)43)7-50-31-24(47)22(45)19(42)13(6-36)56-31/h8-10,13-34,36,39-49H,6-7H2,1-5H3,(H,35,37)/t8-,9-,10-,13+,14+,15+,16-,17-,18-,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1
• InChI Key: DJZCBZKPDQTJKA-CBPQZIGVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₇NO₂₄
• Molecular Weight: 863.80 g/mol
• Exact Mass: 863.32705168 g/mol
• Topological Polar Surface Area (TPSA): 381.00 Ų
• XlogP: -7.40
• Atomic LogP (AlogP): -8.13
• H-Bond Acceptor: 24
• H-Bond Donor: 13
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9880	98.80%
Caco-2	-	0.8772	87.72%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5860	58.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7093	70.93%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7134	71.34%
P-glycoprotein inhibitior	+	0.6591	65.91%
P-glycoprotein substrate	-	0.6639	66.39%
CYP3A4 substrate	+	0.6534	65.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9134	91.34%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.9350	93.50%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	-	0.9602	96.02%
CYP2C8 inhibition	-	0.6396	63.96%
CYP inhibitory promiscuity	-	0.8702	87.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9104	91.04%
Skin irritation	-	0.8441	84.41%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7597	75.97%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.6893	68.93%
skin sensitisation	-	0.9066	90.66%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6388	63.88%
Acute Oral Toxicity (c)	III	0.5577	55.77%
Estrogen receptor binding	+	0.7203	72.03%
Androgen receptor binding	-	0.5967	59.67%
Thyroid receptor binding	-	0.5269	52.69%
Glucocorticoid receptor binding	+	0.5826	58.26%
Aromatase binding	+	0.5412	54.12%
PPAR gamma	+	0.6473	64.73%
Honey bee toxicity	-	0.6772	67.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8713	87.13%

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	96.06%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	94.81%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.90%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	89.53%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.28%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.73%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	86.04%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.70%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.91%	95.93%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.42%	87.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.63%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.25%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.71%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.89%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.87%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162898383
• LOTUS: LTS0049156
• wikiData: Q104982921