Ptesculentoside

Details

• Internal ID: 2f2d42b8-071c-491f-9137-291e2d41d699
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3aR,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,7-dimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
• SMILES (Canonical): CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)CO)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): CC1=C[C@@]2(C[C@H](C(=O)[C@@H]2[C@](C13CC3)(C)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C20H30O9/c1-9-5-20(29-17-15(26)14(25)13(24)11(8-22)28-17)6-10(7-21)12(23)16(20)18(2,27)19(9)3-4-19/h5,10-11,13-17,21-22,24-27H,3-4,6-8H2,1-2H3/t10-,11+,13+,14-,15+,16+,17-,18-,20-/m0/s1
• InChI Key: WHTLSLQCKFRZNC-UKNDVWRISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₉
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.18898253 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -2.00

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	96.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.82%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.01%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.90%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.75%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.04%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	86.55%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.15%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.69%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.21%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.00%	97.28%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.91%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.84%	91.24%

Plants that contains it

• Pteridium esculentum

Cross-Links

• PubChem: 101502412
• LOTUS: LTS0200479
• wikiData: Q105305804