Cistanoside F

Details

• Internal ID: f86b00e8-7489-4d5a-a60e-3f9b39deea29
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
• InChI: InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1
• InChI Key: KARNWFDIYRKBOE-BHSPTIPFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₁₃
• Molecular Weight: 488.40 g/mol
• Exact Mass: 488.15299094 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: -2.60

Synonyms

• 97411-47-7
• HY-N4220
• AKOS037515304
• MS-29072
• CS-0032456
• D85085

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	99.72%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.66%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.49%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.62%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.29%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.52%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.48%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.95%	90.00%
CHEMBL3194	P02766	Transthyretin	88.50%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.66%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.90%	80.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.52%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.42%	99.15%

Plants that contains it

• Acanthus ilicifolius
• Buddleja officinalis
• Cistanche deserticola
• Cistanche salsa
• Plantago depressa
• Plantago lanceolata
• Premna odorata
• Scrophularia ningpoensis
• Sesamum indicum
• Stachys byzantina

Cross-Links

• PubChem: 101688189
• LOTUS: LTS0248847
• wikiData: Q104399719