Isoswertisin 2''-rhamnoside

Details

• Internal ID: 8c5b47ed-65a6-4fb0-aae4-6e24ffce98e9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: 8-[(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=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)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=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O
• InChI: InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1
• InChI Key: HFUYHHROXLKXRR-WBXLRLGPSA-N
• Popularity: 1 reference 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

• 2''-O-Rhamnosylisoswertisin
• 64821-00-7
• 7-O-methylvitexin 2''-O-alpha-L-rhamnoside
• 8-[(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
• (1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol
• (1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol
• CHEMBL4638241
• CHEBI:31143
• DTXSID60332137
• Q27114176

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	99.20%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.45%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.76%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.63%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.44%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.04%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.02%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.50%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.13%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.84%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.82%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.70%	99.15%
CHEMBL3194	P02766	Transthyretin	84.46%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.04%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.64%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%

Plants that contains it

• Peperomia obtusifolia

Cross-Links

• PubChem: 443901
• LOTUS: LTS0233008
• wikiData: Q27114176