(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-ynyl]-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol

Details

• Internal ID: be00abe8-ab99-434e-8c72-22a4aedec4f1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-ynyl]-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
• SMILES (Canonical): C1=CC(=C(C=C1C#CCC2C(OC3C(C(C(OC3O2)CO)O)O)C4=CC(=C(C=C4)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C#CC[C@H]2[C@@H](O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)C4=CC(=C(C=C4)O)O)O)O
• InChI: InChI=1S/C23H24O10/c24-10-18-19(29)20(30)22-23(32-18)31-17(3-1-2-11-4-6-13(25)15(27)8-11)21(33-22)12-5-7-14(26)16(28)9-12/h4-9,17-30H,3,10H2/t17-,18+,19+,20-,21-,22+,23+/m0/s1
• InChI Key: CBNBKCDVIVSCHZ-IGBQCTDWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₁₀
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.13694696 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 0.80

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	99.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.76%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	89.48%	94.73%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	88.90%	96.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.79%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.34%	95.58%
CHEMBL2581	P07339	Cathepsin D	82.18%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.61%	99.17%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 163187667
• LOTUS: LTS0129594
• wikiData: Q104952541