(1R,5S,6S,8aR)-1-(furan-2-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one

Details

• Internal ID: f0937728-aaa7-41a5-91ce-ba0e3054d153
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1R,5S,6S,8aR)-1-(furan-2-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
• SMILES (Canonical): CC1C(CCC2(C1=C(C(=O)OC2C3=CC=CO3)O)C)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](CC[C@@]2(C1=C(C(=O)O[C@H]2C3=CC=CO3)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C21H28O10/c1-9-10(29-20-17(26)16(25)14(23)12(8-22)30-20)5-6-21(2)13(9)15(24)19(27)31-18(21)11-4-3-7-28-11/h3-4,7,9-10,12,14,16-18,20,22-26H,5-6,8H2,1-2H3/t9-,10+,12-,14-,16+,17-,18+,20-,21-/m1/s1
• InChI Key: RYPKRVFTSZNSTR-ZXHYACACSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₁₀
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.16824709 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: -0.10

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	99.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.42%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.08%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.95%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.30%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.76%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.97%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.72%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.70%	95.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.21%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.64%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	80.89%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.29%	99.23%

Plants that contains it

• Dictamnus dasycarpus

Cross-Links

• PubChem: 163013777
• LOTUS: LTS0207768
• wikiData: Q105247806