Cichorioside F

Details

• Internal ID: 59dc1667-6ed9-4ed1-81af-0d2395a39963
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
• SMILES (Canonical): CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC4(C(C(C(O4)CO)O)O)CO)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)C)O
• InChI: InChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1
• InChI Key: VPJIBVRZDKWNNF-YHMCHQIZSA-N
• Popularity: 0 references 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): 163.00 Ų
• XlogP: -1.90

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.16%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.11%	94.80%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL4072	P07858	Cathepsin B	89.72%	93.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	87.17%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.15%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.43%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.05%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.28%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.07%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.98%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.32%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.85%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%

Plants that contains it

• Cichorium endivia

Cross-Links

• PubChem: 102476813
• LOTUS: LTS0205181
• wikiData: Q105290818