[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dihydroxybenzoate

Details

• Internal ID: ed82374c-54f6-4157-8b2e-d410655096d8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dihydroxybenzoate
• SMILES (Canonical): C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C1=CO[C@H]([C@H]2[C@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O
• InChI: InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13+,14+,15+,16-,17-,18-,20-,21-,22+/m0/s1
• InChI Key: DBUOUVZMYWYRRI-RIWUNSSHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₁₃
• Molecular Weight: 498.40 g/mol
• Exact Mass: 498.13734088 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: -1.70

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	99.52%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.42%	91.49%
CHEMBL3194	P02766	Transthyretin	90.70%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.68%	96.21%
CHEMBL4208	P20618	Proteasome component C5	90.43%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.34%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.48%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.29%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.13%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.81%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.27%	96.61%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.91%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.45%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.65%	86.92%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.54%	80.78%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.38%	96.95%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.97%	94.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.24%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.77%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.67%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.12%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	80.76%	94.73%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.06%	94.23%

Plants that contains it

• Veronica anagallis-aquatica
• Veronica cymbalaria
• Veronica turrilliana

Cross-Links

• PubChem: 162994915
• LOTUS: LTS0075695
• wikiData: Q104974870