Ricinitin

Details

• Internal ID: ffefbc3f-9df9-4037-bcd3-2e8b4096a70c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(3S,4S,6S)-6-[(2S,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O
• SMILES (Isomeric): CC(=O)OCC1[C@H]([C@@H](C([C@@H](O1)O[C@H]2[C@H](C(O[C@H](C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O
• InChI: InChI=1S/C29H32O17/c1-10(31)41-9-17-19(35)22(38)23(39)28(44-17)45-26-20(36)16(8-30)43-29(24(26)40)46-27-21(37)18-14(34)6-13(33)7-15(18)42-25(27)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,26,28-30,32-36,38-40H,8-9H2,1H3/t16?,17?,19-,20+,22+,23?,24?,26+,28+,29+/m1/s1
• InChI Key: ZYWDQPKNCPJCMM-ORFYMIAKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₇
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.16394955 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: -0.90

Synonyms

• Kaempferol 3-(6''-acetylglucosyl)-(1->3)-galactoside
• LMPK12111954

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	99.33%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.76%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.30%	95.64%
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.94%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.41%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.81%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.39%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.18%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.06%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.86%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.04%	94.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.04%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.32%	95.56%
CHEMBL3194	P02766	Transthyretin	80.53%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.50%	99.15%

Plants that contains it

• Ricinus communis

Cross-Links

• PubChem: 44259024
• LOTUS: LTS0267172
• wikiData: Q105386477