Trichocarpin

Details

• Internal ID: 71fd709e-edb5-42be-a971-76536b8f1d2d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: benzyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES (Canonical): C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
• InChI Key: QJWRHLSORLOREK-BFMVXSJESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₉
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.12638228 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 0.80

Synonyms

• 10590-85-9
• C10835
• AC1L9DT5
• SureCN7781046
• benzyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• CHEBI:9687
• SCHEMBL7781046
• DTXSID20332032
• Q27108468
• 2-(beta-D-Glucopyranosyloxy)-5-hydroxybenzoic acid benzyl ester
• benzyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate

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
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.35%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.27%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.35%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.78%	95.89%
CHEMBL3891	P07384	Calpain 1	89.91%	93.04%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.44%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL3202	P48147	Prolyl endopeptidase	85.13%	90.65%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.51%	94.62%
CHEMBL220	P22303	Acetylcholinesterase	81.90%	94.45%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.95%	92.67%

Plants that contains it

• Populus balsamifera
• Populus trichocarpa
• Salix babylonica

Cross-Links

• PubChem: 442989
• LOTUS: LTS0072244
• wikiData: Q27108468