Crenuloside

Details

• Internal ID: 492b34b8-512f-4dc8-80e2-fe055ec9712f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[(2S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O
• InChI: InChI=1S/C27H30O15/c1-9-17(31)25(42-26-22(36)20(34)18(32)15(8-28)41-26)23(37)27(38-9)39-12-6-13(30)16-14(7-12)40-24(21(35)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20,22-23,25-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20-,22?,23?,25-,26-,27-/m0/s1
• InChI Key: GNUBKCNADKGDBF-SOWAGGDSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₅
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.15847025 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -0.40

Synonyms

• Kaempferol 7-(3-glucosylrhamnoside)
• LMPK12111873

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	99.62%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.41%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.72%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.55%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.51%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.06%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.74%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	92.74%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.26%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.16%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.49%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.15%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.37%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.00%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.99%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.80%	94.45%
CHEMBL3194	P02766	Transthyretin	81.36%	90.71%

Plants that contains it

• Rhodiola crenulata

Cross-Links

• PubChem: 44258943
• LOTUS: LTS0081314
• wikiData: Q105013323