2''-O-Rhamnosylswertisin

Details

• Internal ID: e34f5761-c20e-4e67-83b5-3ee45c2be4f7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC)CO)O)O)O)O)O
• InChI: InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-15(38-2)8-16-18(22(19)34)13(31)7-14(40-16)11-3-5-12(30)6-4-11/h3-8,10,17,20-21,23-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,23+,24-,25+,26-,27+,28-/m0/s1
• InChI Key: UINZSMIFSIQGBZ-KVQGGKNTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₄
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.17920569 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -0.60

Synonyms

• AKOS040763394
• 83889-78-5
• 6-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

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	99.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.30%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.49%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.46%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.90%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.82%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.99%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.48%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.45%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.79%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.96%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.62%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.34%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.34%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%

Plants that contains it

• Aleurites moluccanus
• Iris domestica

Cross-Links

• PubChem: 10461080
• LOTUS: LTS0135779
• wikiData: Q105273503