1-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

Details

• Internal ID: a533ac88-ef76-4aa8-977b-15bd2af7a95d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 1-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
• SMILES (Canonical): CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC
• SMILES (Isomeric): CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC
• InChI: InChI=1S/C32H44O19/c1-10-4-12-5-13(45-3)6-14(19(12)23(39)18(10)11(2)35)47-31-26(42)25(41)21(37)17(50-31)9-46-30-28(44)29(22(38)16(8-34)48-30)51-32-27(43)24(40)20(36)15(7-33)49-32/h4-6,15-17,20-22,24-34,36-44H,7-9H2,1-3H3/t15-,16-,17-,20-,21-,22-,24+,25+,26-,27-,28-,29+,30-,31-,32+/m1/s1
• InChI Key: XEDVENJDUYYBOD-QUOAJVCESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₁₉
• Molecular Weight: 732.70 g/mol
• Exact Mass: 732.24767917 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -2.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.37%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.84%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.14%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.94%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.37%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.49%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.35%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.20%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.89%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.10%	97.36%
CHEMBL4581	P52732	Kinesin-like protein 1	84.71%	93.18%
CHEMBL4208	P20618	Proteasome component C5	83.71%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.35%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.13%	86.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.13%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.89%	95.56%

Plants that contains it

• Senna tora

Cross-Links

• PubChem: 23658649
• LOTUS: LTS0241850
• wikiData: Q105326284